1,2-dichloro-4-isocyanatobenzene

C7H3Cl2NO — CID 7607

IUPAC1,2-dichloro-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKeyMFUVCHZWGSJKEQ-UHFFFAOYSA-N
MW188.01 g/mol
LogP2.96
Rot. Bonds1

About 1,2-dichloro-4-isocyanatobenzene

1,2-dichloro-4-isocyanatobenzene (PubChem CID 7607) has the molecular formula C7H3Cl2NO and a molecular weight of 188.01 g/mol. Its IUPAC name is 1,2-dichloro-4-isocyanatobenzene.

Molecular Properties

Compound Name1,2-dichloro-4-isocyanatobenzene
PubChem CID7607
Molecular FormulaC7H3Cl2NO
Molecular Weight188.01 g/mol
Exact Mass186.96
IUPAC Name1,2-dichloro-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKeyMFUVCHZWGSJKEQ-UHFFFAOYSA-N
XLogP2.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.01
LogP ≤ 52.96
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

3,4-Dichloroaniline
CID 7257
4-Chlorophenyl Isocyanate
CID 7693
Benzene, 1-chloro-3-isocyanato-
CID 17968
Chlorophenyl isocyanate
CID 76833
3,4-Dichloro-N-hydroxybenzenamine
CID 92290
1,2-Dichloro-4-isothiocyanatobenzene
CID 23065
Benzene, 1,4-dichloro-2-isocyanato-
CID 79360
1-(3,4,5-Trichlorophenyl)guanidine
CID 10243306
N-(3,4-dichlorophenyl)guanidine
CID 3613700
Carbonimidic dichloride, N-(4-chlorophenyl)-
CID 76012
2,4-Dichlorophenyl isocyanate
CID 75789
3,5-Dichlorophenyl isocyanate
CID 94460

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-isocyanatobenzene?
The IUPAC name of 1,2-dichloro-4-isocyanatobenzene (CID 7607) is 1,2-dichloro-4-isocyanatobenzene.
What is the SMILES notation for 1,2-dichloro-4-isocyanatobenzene?
The canonical SMILES for 1,2-dichloro-4-isocyanatobenzene is O=C=Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-isocyanatobenzene?
The InChIKey is MFUVCHZWGSJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H.
What are the key properties of 1,2-dichloro-4-isocyanatobenzene?
1,2-dichloro-4-isocyanatobenzene has a molecular weight of 188.01 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-isocyanatobenzene is sourced from PubChem (CID 7607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).