6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile

C11H5N2O2P — CID 141021915

IUPAC6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(-c2oc3c4c2P34=O)n1
InChIInChI=1S/C11H5N2O2P/c1-5-2-3-6(4-12)7(13-5)8-9-10-11(15-8)16(9,10)14/h2-3H,1H3
InChIKeyQNTVCSNSTGEAQR-UHFFFAOYSA-N
MW228.15 g/mol
LogP0.79
Rot. Bonds1

About 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile

6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile (PubChem CID 141021915) has the molecular formula C11H5N2O2P and a molecular weight of 228.15 g/mol. Its IUPAC name is 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile
PubChem CID141021915
Molecular FormulaC11H5N2O2P
Molecular Weight228.15 g/mol
Exact Mass228.01
IUPAC Name6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(-c2oc3c4c2P34=O)n1
InChIInChI=1S/C11H5N2O2P/c1-5-2-3-6(4-12)7(13-5)8-9-10-11(15-8)16(9,10)14/h2-3H,1H3
InChIKeyQNTVCSNSTGEAQR-UHFFFAOYSA-N
XLogP0.79
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile 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

2-(2-acetylphenyl)-6-methylpyridine-3-carbonitrile
CID 39801981
2-(1-cyano-2-iminoethenyl)-6-methylpyridine-3-carbonitrile
CID 100974982
2-but-3-yn-2-yloxy-6-methylpyridine-3-carbonitrile
CID 106794912
N-(3-cyano-6-methyl-2-pyridinyl)acetamide
CID 130007246
2-(but-3-yn-2-ylamino)-6-methylpyridine-3-carbonitrile
CID 114417379
ethane;methyl 3-cyano-6-methylpyridine-2-carboxylate
CID 142574365
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyridine-3-carbonitrile
CID 81346292
2-(1,3-dihydroisoindol-2-yl)-6-methylpyridine-3-carbonitrile
CID 62232169
6-methyl-2-(4-methylsulfanylphenoxy)pyridine-3-carbonitrile
CID 63648336
2-[2-(ethylamino)ethylamino]-6-methylpyridine-3-carbonitrile
CID 62664814
2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylpyridine-3-carbonitrile
CID 56701420
3-bromo-2,6-dimethylpyridine;copper(1+);2,6-dimethylpyridine-3-carbonitrile;cyanide
CID 167650233

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile (CID 141021915) is 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile is Cc1ccc(C#N)c(-c2oc3c4c2P34=O)n1.
What is the InChIKey of 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile?
The InChIKey is QNTVCSNSTGEAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N2O2P/c1-5-2-3-6(4-12)7(13-5)8-9-10-11(15-8)16(9,10)14/h2-3H,1H3.
What are the key properties of 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile?
6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile has a molecular weight of 228.15 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 141021915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).