2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile

C15H10N4O2 — CID 175842413

IUPAC2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1C#Cc1cc([N+](=O)[O-])cnc1N
InChIInChI=1S/C15H10N4O2/c1-10-3-2-4-12(8-16)14(10)6-5-11-7-13(19(20)21)9-18-15(11)17/h2-4,7,9H,1H3,(H2,17,18)
InChIKeyDXRFHWQFQHOZSI-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.15
Rot. Bonds1

About 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile

2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile (PubChem CID 175842413) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile
PubChem CID175842413
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1C#Cc1cc([N+](=O)[O-])cnc1N
InChIInChI=1S/C15H10N4O2/c1-10-3-2-4-12(8-16)14(10)6-5-11-7-13(19(20)21)9-18-15(11)17/h2-4,7,9H,1H3,(H2,17,18)
InChIKeyDXRFHWQFQHOZSI-UHFFFAOYSA-N
XLogP2.15
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile 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

5-nitro-3-(2-phenylethynyl)pyridin-2-amine
CID 59322901
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
2-[1-(2-methylphenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 60704178
2-(3-hydroxy-2-methylphenoxy)-5-nitropyridine-3-carbonitrile
CID 62098865
2-aminooxy-5-nitropyridine-3-carbonitrile
CID 79427693
5-methyl-3-nitroquinoline
CID 119082281
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
2-amino-N-(2-fluoro-6-methylphenyl)-5-nitropyridine-3-carboxamide
CID 104625777
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
2-cyano-4-nitrophenolate
CID 15373227
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile?
The IUPAC name of 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile (CID 175842413) is 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile?
The canonical SMILES for 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile is Cc1cccc(C#N)c1C#Cc1cc([N+](=O)[O-])cnc1N.
What is the InChIKey of 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile?
The InChIKey is DXRFHWQFQHOZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c1-10-3-2-4-12(8-16)14(10)6-5-11-7-13(19(20)21)9-18-15(11)17/h2-4,7,9H,1H3,(H2,17,18).
What are the key properties of 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile?
2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile has a molecular weight of 278.27 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile is sourced from PubChem (CID 175842413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).