3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile

C12H7ClN4O2 — CID 114044451

IUPAC3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile
SMILESCc1nc(Cl)nc(-c2cccc(C#N)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN4O2/c1-7-11(17(18)19)10(16-12(13)15-7)9-4-2-3-8(5-9)6-14/h2-5H,1H3
InChIKeyQDBPMBQRWHHNTA-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.89
Rot. Bonds2

About 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile

3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile (PubChem CID 114044451) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile
PubChem CID114044451
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile
SMILESCc1nc(Cl)nc(-c2cccc(C#N)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN4O2/c1-7-11(17(18)19)10(16-12(13)15-7)9-4-2-3-8(5-9)6-14/h2-5H,1H3
InChIKeyQDBPMBQRWHHNTA-UHFFFAOYSA-N
XLogP2.89
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.89
H-Bond Donors ≤ 50
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'}

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Related Compounds

2,4-bis(3-fluorophenyl)-6-methyl-5-nitropyrimidine
CID 72708586
3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile
CID 18621652
3-(2-chloro-5-methylphenyl)benzonitrile
CID 70699759
3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
2-chloro-4-(3-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine
CID 114044437
3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile
CID 107657758
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
CID 165411409
3-chloro-4-(3-methylphenyl)benzonitrile
CID 172914817
8-nitronaphthalene-2-carbonitrile
CID 12060830
2-chloro-4-methoxy-6-methyl-5-nitropyrimidine;ethane
CID 142192170

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile (CID 114044451) is 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile is Cc1nc(Cl)nc(-c2cccc(C#N)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile?
The InChIKey is QDBPMBQRWHHNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c1-7-11(17(18)19)10(16-12(13)15-7)9-4-2-3-8(5-9)6-14/h2-5H,1H3.
What are the key properties of 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile?
3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile has a molecular weight of 274.67 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 114044451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).