2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile

C12H7ClN4O2 — CID 58169309

IUPAC2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-c2ncc([N+](=O)[O-])c(Cl)n2)cc1
InChIInChI=1S/C12H7ClN4O2/c13-11-10(17(18)19)7-15-12(16-11)9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2
InChIKeyIEWPPPOSANFSJZ-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.77
Rot. Bonds3

About 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile

2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile (PubChem CID 58169309) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile
PubChem CID58169309
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-c2ncc([N+](=O)[O-])c(Cl)n2)cc1
InChIInChI=1S/C12H7ClN4O2/c13-11-10(17(18)19)7-15-12(16-11)9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2
InChIKeyIEWPPPOSANFSJZ-UHFFFAOYSA-N
XLogP2.77
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile (CID 58169309) is 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile is N#CCc1ccc(-c2ncc([N+](=O)[O-])c(Cl)n2)cc1.
What is the InChIKey of 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile?
The InChIKey is IEWPPPOSANFSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-11-10(17(18)19)7-15-12(16-11)9-3-1-8(2-4-9)5-6-14/h1-4,7H,5H2.
What are the key properties of 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile?
2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile has a molecular weight of 274.67 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-5-nitropyrimidin-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 58169309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).