1-chloro-3-(2-isocyanatoethyl)benzene

C9H8ClNO — CID 14666740

IUPAC1-chloro-3-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO/c10-9-3-1-2-8(6-9)4-5-11-7-12/h1-3,6H,4-5H2
InChIKeyKHHQPDLEVHNUJG-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.22
Rot. Bonds3

About 1-chloro-3-(2-isocyanatoethyl)benzene

1-chloro-3-(2-isocyanatoethyl)benzene (PubChem CID 14666740) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 1-chloro-3-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2-isocyanatoethyl)benzene
PubChem CID14666740
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name1-chloro-3-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO/c10-9-3-1-2-8(6-9)4-5-11-7-12/h1-3,6H,4-5H2
InChIKeyKHHQPDLEVHNUJG-UHFFFAOYSA-N
XLogP2.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-isocyanatoethyl)benzene?
The IUPAC name of 1-chloro-3-(2-isocyanatoethyl)benzene (CID 14666740) is 1-chloro-3-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 1-chloro-3-(2-isocyanatoethyl)benzene?
The canonical SMILES for 1-chloro-3-(2-isocyanatoethyl)benzene is O=C=NCCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(2-isocyanatoethyl)benzene?
The InChIKey is KHHQPDLEVHNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-9-3-1-2-8(6-9)4-5-11-7-12/h1-3,6H,4-5H2.
What are the key properties of 1-chloro-3-(2-isocyanatoethyl)benzene?
1-chloro-3-(2-isocyanatoethyl)benzene has a molecular weight of 181.62 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 14666740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).