(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile

C13H12N6O3 — CID 136716168

IUPAC(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile
SMILESCc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N6O3/c1-8-5-12(20)16-13(15-8)18-17-11(7-14)9-3-2-4-10(6-9)19(21)22/h2-6,11,17H,1H3,(H2,15,16,18,20)/t11-/m0/s1
InChIKeyCGYXMHLQQIDFEK-NSHDSACASA-N
MW300.28 g/mol
LogP1.17
Rot. Bonds5

About (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile

(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile (PubChem CID 136716168) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile
PubChem CID136716168
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile
SMILESCc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N6O3/c1-8-5-12(20)16-13(15-8)18-17-11(7-14)9-3-2-4-10(6-9)19(21)22/h2-6,11,17H,1H3,(H2,15,16,18,20)/t11-/m0/s1
InChIKeyCGYXMHLQQIDFEK-NSHDSACASA-N
XLogP1.17
TPSA136.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.17
H-Bond Donors ≤ 53
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'}

Analyze (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile 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

(2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
CID 136766428
(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 136716172
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one
CID 136716156
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 98130719
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea
CID 136646647
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile?
The IUPAC name of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile (CID 136716168) is (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile.
What is the SMILES notation for (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile?
The canonical SMILES for (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile is Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile?
The InChIKey is CGYXMHLQQIDFEK-NSHDSACASA-N. The full InChI is InChI=1S/C13H12N6O3/c1-8-5-12(20)16-13(15-8)18-17-11(7-14)9-3-2-4-10(6-9)19(21)22/h2-6,11,17H,1H3,(H2,15,16,18,20)/t11-/m0/s1.
What are the key properties of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile?
(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile has a molecular weight of 300.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile is sourced from PubChem (CID 136716168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).