2-chloro-1-isocyanato-3-methoxybenzene

C8H6ClNO2 — CID 21184848

IUPAC2-chloro-1-isocyanato-3-methoxybenzene
SMILESCOc1cccc(N=C=O)c1Cl
InChIInChI=1S/C8H6ClNO2/c1-12-7-4-2-3-6(8(7)9)10-5-11/h2-4H,1H3
InChIKeyJWHPQBAWKJSXAL-UHFFFAOYSA-N
MW183.59 g/mol
LogP2.32
Rot. Bonds2

About 2-chloro-1-isocyanato-3-methoxybenzene

2-chloro-1-isocyanato-3-methoxybenzene (PubChem CID 21184848) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 2-chloro-1-isocyanato-3-methoxybenzene.

Molecular Properties

Compound Name2-chloro-1-isocyanato-3-methoxybenzene
PubChem CID21184848
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name2-chloro-1-isocyanato-3-methoxybenzene
SMILESCOc1cccc(N=C=O)c1Cl
InChIInChI=1S/C8H6ClNO2/c1-12-7-4-2-3-6(8(7)9)10-5-11/h2-4H,1H3
InChIKeyJWHPQBAWKJSXAL-UHFFFAOYSA-N
XLogP2.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 52.32
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'}

Analyze 2-chloro-1-isocyanato-3-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate
CID 88517016
benzene;1,2-diisocyanatobenzene
CID 159551146
1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene
CID 87276451
2-chloro-1-ethenyl-3-isocyanatobenzene
CID 139696318
CID 102002675
CID 102002675
1,2-diisocyanatobenzene;ethene
CID 159765986
2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene
CID 170997128
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
CID 175007682
4-isocyanato-8-(2-methoxyphenyl)quinoline
CID 54515236
2-isocyanato-7-methoxy-1-benzothiophene
CID 83819844

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-isocyanato-3-methoxybenzene?
The IUPAC name of 2-chloro-1-isocyanato-3-methoxybenzene (CID 21184848) is 2-chloro-1-isocyanato-3-methoxybenzene.
What is the SMILES notation for 2-chloro-1-isocyanato-3-methoxybenzene?
The canonical SMILES for 2-chloro-1-isocyanato-3-methoxybenzene is COc1cccc(N=C=O)c1Cl.
What is the InChIKey of 2-chloro-1-isocyanato-3-methoxybenzene?
The InChIKey is JWHPQBAWKJSXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c1-12-7-4-2-3-6(8(7)9)10-5-11/h2-4H,1H3.
What are the key properties of 2-chloro-1-isocyanato-3-methoxybenzene?
2-chloro-1-isocyanato-3-methoxybenzene has a molecular weight of 183.59 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isocyanato-3-methoxybenzene is sourced from PubChem (CID 21184848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).