1-chloro-3-isocyanatobenzene

C7H4ClNO — CID 17968

IUPAC1-chloro-3-isocyanatobenzene
SMILESO=C=Nc1cccc(Cl)c1
InChIInChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKeyHHIRBXHEYVDUAM-UHFFFAOYSA-N
MW153.57 g/mol
LogP2.31
Rot. Bonds1

About 1-chloro-3-isocyanatobenzene

1-chloro-3-isocyanatobenzene (PubChem CID 17968) has the molecular formula C7H4ClNO and a molecular weight of 153.57 g/mol. Its IUPAC name is 1-chloro-3-isocyanatobenzene.

Molecular Properties

Compound Name1-chloro-3-isocyanatobenzene
PubChem CID17968
Molecular FormulaC7H4ClNO
Molecular Weight153.57 g/mol
Exact Mass153.00
IUPAC Name1-chloro-3-isocyanatobenzene
SMILESO=C=Nc1cccc(Cl)c1
InChIInChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKeyHHIRBXHEYVDUAM-UHFFFAOYSA-N
XLogP2.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Chloroaniline
CID 7932
3,4-Dichlorophenyl isocyanate
CID 7607
Phenyl isocyanate
CID 7672
4-Chlorophenyl Isocyanate
CID 7693
N-(3-Chlorophenyl)guanidine
CID 10374840
3-Chlorophenyl isothiocyanate
CID 75449
4-Chlorophenyl isothiocyanate
CID 16480
Chlorophenyl isocyanate
CID 76833
N-(3-Chlorophenyl)imidodicarbonimidic diamide
CID 1354
Benzenamine, 3-chloro-, hydrochloride (1:1)
CID 67336
Benzene, 1,4-dichloro-2-isocyanato-
CID 79360
3-Chloro-4-methylphenyl isocyanate
CID 62832

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-isocyanatobenzene?
The IUPAC name of 1-chloro-3-isocyanatobenzene (CID 17968) is 1-chloro-3-isocyanatobenzene.
What is the SMILES notation for 1-chloro-3-isocyanatobenzene?
The canonical SMILES for 1-chloro-3-isocyanatobenzene is O=C=Nc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-isocyanatobenzene?
The InChIKey is HHIRBXHEYVDUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H.
What are the key properties of 1-chloro-3-isocyanatobenzene?
1-chloro-3-isocyanatobenzene has a molecular weight of 153.57 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanatobenzene is sourced from PubChem (CID 17968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).