acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine

C36H34ClN17O10 — CID 157261457

IUPACacetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine
SMILESCC#N.CO.Nc1cnccc1Nc1ncco1.Nc1ncco1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ncco1.O=c1[nH]c2cnccc2n1-c1ncco1
InChIInChI=1S/C9H6N4O2.C8H6N4O3.C8H8N4O.C5H3ClN2O2.C3H4N2O.C2H3N.CH4O/c14-8-12-6-5-10-2-1-7(6)13(8)9-11-3-4-15-9;13-12(14)7-5-9-2-1-6(7)11-8-10-3-4-15-8;9-6-5-10-2-1-7(6)12-8-11-3-4-13-8;6-4-1-2-7-3-5(4)8(9)10;4-3-5-1-2-6-3;1-2-3;1-2/h1-5H,(H,12,14);1-5H,(H,9,10,11);1-5H,9H2,(H,10,11,12);1-3H;1-2H,(H2,4,5);1H3;2H,1H3
InChIKeyAXMZWACCWKYNBV-UHFFFAOYSA-N
MW900.23 g/mol
LogP5.86
Rot. Bonds7

About acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine

acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine (PubChem CID 157261457) has the molecular formula C36H34ClN17O10 and a molecular weight of 900.23 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Nameacetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine
PubChem CID157261457
Molecular FormulaC36H34ClN17O10
Molecular Weight900.23 g/mol
Exact Mass899.24
IUPAC Nameacetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine
SMILESCC#N.CO.Nc1cnccc1Nc1ncco1.Nc1ncco1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ncco1.O=c1[nH]c2cnccc2n1-c1ncco1
InChIInChI=1S/C9H6N4O2.C8H6N4O3.C8H8N4O.C5H3ClN2O2.C3H4N2O.C2H3N.CH4O/c14-8-12-6-5-10-2-1-7(6)13(8)9-11-3-4-15-9;13-12(14)7-5-9-2-1-6(7)11-8-10-3-4-15-8;9-6-5-10-2-1-7(6)12-8-11-3-4-13-8;6-4-1-2-7-3-5(4)8(9)10;4-3-5-1-2-6-3;1-2-3;1-2/h1-5H,(H,12,14);1-5H,(H,9,10,11);1-5H,9H2,(H,10,11,12);1-3H;1-2H,(H2,4,5);1H3;2H,1H3
InChIKeyAXMZWACCWKYNBV-UHFFFAOYSA-N
XLogP5.86
TPSA399.87 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500900.23
LogP ≤ 55.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine?
The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine (CID 157261457) is acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine.
What is the SMILES notation for acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine?
The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine is CC#N.CO.Nc1cnccc1Nc1ncco1.Nc1ncco1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ncco1.O=c1[nH]c2cnccc2n1-c1ncco1.
What is the InChIKey of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine?
The InChIKey is AXMZWACCWKYNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2.C8H6N4O3.C8H8N4O.C5H3ClN2O2.C3H4N2O.C2H3N.CH4O/c14-8-12-6-5-10-2-1-7(6)13(8)9-11-3-4-15-9;13-12(14)7-5-9-2-1-6(7)11-8-10-3-4-15-8;9-6-5-10-2-1-7(6)12-8-11-3-4-13-8;6-4-1-2-7-3-5(4)8(9)10;4-3-5-1-2-6-3;1-2-3;1-2/h1-5H,(H,12,14);1-5H,(H,9,10,11);1-5H,9H2,(H,10,11,12);1-3H;1-2H,(H2,4,5);1H3;2H,1H3.
What are the key properties of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine?
acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine has a molecular weight of 900.23 g/mol, XLogP of 5.86, 7 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)-1,3-oxazol-2-amine;1,3-oxazol-2-amine;1-(1,3-oxazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;4-N-(1,3-oxazol-2-yl)pyridine-3,4-diamine is sourced from PubChem (CID 157261457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).