4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile

C13H10N4O3 — CID 62468365

IUPAC4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCc2cccnc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O3/c14-7-9-3-4-12(11(6-9)17(18)19)20-8-10-2-1-5-16-13(10)15/h1-6H,8H2,(H2,15,16)
InChIKeyNTFGFRAJVMWBPN-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.02
Rot. Bonds4

About 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile

4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile (PubChem CID 62468365) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile
PubChem CID62468365
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCc2cccnc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O3/c14-7-9-3-4-12(11(6-9)17(18)19)20-8-10-2-1-5-16-13(10)15/h1-6H,8H2,(H2,15,16)
InChIKeyNTFGFRAJVMWBPN-UHFFFAOYSA-N
XLogP2.02
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934
4-[(2-amino-3-pyridinyl)methoxy]benzonitrile
CID 62465646
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077
3-[(2-chloro-6-nitrophenoxy)methyl]pyridin-2-amine
CID 107718707
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
CID 80606130
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile (CID 62468365) is 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile is N#Cc1ccc(OCc2cccnc2N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile?
The InChIKey is NTFGFRAJVMWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c14-7-9-3-4-12(11(6-9)17(18)19)20-8-10-2-1-5-16-13(10)15/h1-6H,8H2,(H2,15,16).
What are the key properties of 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile?
4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 62468365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).