6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine

C11H13N5O3 — CID 79815937

IUPAC6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCc1noc(C)c1CNc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C11H13N5O3/c1-6-8(7(2)19-15-6)5-13-10-4-3-9(16(17)18)11(12)14-10/h3-4H,5H2,1-2H3,(H3,12,13,14)
InChIKeyYUZHRCJBXLVGGO-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.79
Rot. Bonds4

About 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine

6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 79815937) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID79815937
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCc1noc(C)c1CNc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C11H13N5O3/c1-6-8(7(2)19-15-6)5-13-10-4-3-9(16(17)18)11(12)14-10/h3-4H,5H2,1-2H3,(H3,12,13,14)
InChIKeyYUZHRCJBXLVGGO-UHFFFAOYSA-N
XLogP1.79
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 79232708
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
6-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79816009
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 79035565
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
6-N-(2-methoxy-2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 113450416
6-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900
N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 116650504
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine (CID 79815937) is 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine is Cc1noc(C)c1CNc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is YUZHRCJBXLVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-6-8(7(2)19-15-6)5-13-10-4-3-9(16(17)18)11(12)14-10/h3-4H,5H2,1-2H3,(H3,12,13,14).
What are the key properties of 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 263.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 79815937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).