(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone

C14H7Cl2NO2 — CID 169352086

IUPAC(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
SMILESO=C=Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H7Cl2NO2/c15-9-5-6-13(17-8-18)11(7-9)14(19)10-3-1-2-4-12(10)16/h1-7H
InChIKeyNSTZUYPDGVZCQE-UHFFFAOYSA-N
MW292.12 g/mol
LogP4.19
Rot. Bonds3

About (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone

(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone (PubChem CID 169352086) has the molecular formula C14H7Cl2NO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
PubChem CID169352086
Molecular FormulaC14H7Cl2NO2
Molecular Weight292.12 g/mol
Exact Mass290.99
IUPAC Name(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
SMILESO=C=Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H7Cl2NO2/c15-9-5-6-13(17-8-18)11(7-9)14(19)10-3-1-2-4-12(10)16/h1-7H
InChIKeyNSTZUYPDGVZCQE-UHFFFAOYSA-N
XLogP4.19
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 54.19
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

(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-chlorophenyl)-(5-chloro-2-sulfanylphenyl)methanone
CID 139700416
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid
CID 88838472
(3-chloro-2-fluorophenyl)-(2,4-dichlorophenyl)methanone
CID 81265376
2-isocyanatobenzamide
CID 86757594
4-chloro-2-(2-chlorobenzoyl)benzenediazonium tetrafluoroborate
CID 175554622
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
2,4-dichloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]benzamide
CID 4029873
(2,5-dichlorophenyl)-naphthalen-1-ylmethanone
CID 43167267
3-(benzenesulfonyl)-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]propanamide
CID 41235092

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone?
The IUPAC name of (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone (CID 169352086) is (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone.
What is the SMILES notation for (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone?
The canonical SMILES for (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone is O=C=Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone?
The InChIKey is NSTZUYPDGVZCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO2/c15-9-5-6-13(17-8-18)11(7-9)14(19)10-3-1-2-4-12(10)16/h1-7H.
What are the key properties of (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone?
(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone has a molecular weight of 292.12 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone is sourced from PubChem (CID 169352086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).