(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone

C15H10ClNO2 — CID 169355800

IUPAC(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Cl)c(N=C=O)c2)cc1
InChIInChI=1S/C15H10ClNO2/c1-10-2-4-11(5-3-10)15(19)12-6-7-13(16)14(8-12)17-9-18/h2-8H,1H3
InChIKeyFGVBRPQNVOWSCO-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.85
Rot. Bonds3

About (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone

(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone (PubChem CID 169355800) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone
PubChem CID169355800
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Cl)c(N=C=O)c2)cc1
InChIInChI=1S/C15H10ClNO2/c1-10-2-4-11(5-3-10)15(19)12-6-7-13(16)14(8-12)17-9-18/h2-8H,1H3
InChIKeyFGVBRPQNVOWSCO-UHFFFAOYSA-N
XLogP3.85
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone
CID 157149830
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
[2,5-dichloro-4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 3101530
(4-chloro-3-pyrrolidin-1-ylphenyl)-(4-methylphenyl)methanone
CID 168515724
(3,4-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 2758091
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
(4-chloro-3-nitrosophenyl)-(2-methylphenyl)methanone
CID 89110090
(4-chloro-3-methylphenyl)-(4-iodophenyl)methanone
CID 24723124
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(4-methylphenyl)-[4-[2-(4-methylphenyl)phenyl]phenyl]methanone
CID 175461017

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone?
The IUPAC name of (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone (CID 169355800) is (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone?
The canonical SMILES for (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Cl)c(N=C=O)c2)cc1.
What is the InChIKey of (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone?
The InChIKey is FGVBRPQNVOWSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c1-10-2-4-11(5-3-10)15(19)12-6-7-13(16)14(8-12)17-9-18/h2-8H,1H3.
What are the key properties of (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone?
(4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone has a molecular weight of 271.70 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-isocyanatophenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 169355800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).