1-(2-chloro-4-isocyanophenyl)ethanone

C9H6ClNO — CID 140763656

IUPAC1-(2-chloro-4-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C9H6ClNO/c1-6(12)8-4-3-7(11-2)5-9(8)10/h3-5H,1H3
InChIKeyOTJUHEDGUOJSRN-UHFFFAOYSA-N
MW179.61 g/mol
LogP3.09
Rot. Bonds1

About 1-(2-chloro-4-isocyanophenyl)ethanone

1-(2-chloro-4-isocyanophenyl)ethanone (PubChem CID 140763656) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 1-(2-chloro-4-isocyanophenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-isocyanophenyl)ethanone
PubChem CID140763656
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name1-(2-chloro-4-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C9H6ClNO/c1-6(12)8-4-3-7(11-2)5-9(8)10/h3-5H,1H3
InChIKeyOTJUHEDGUOJSRN-UHFFFAOYSA-N
XLogP3.09
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-isocyanophenyl)boronic acid
CID 153494043
1-[2-chloro-4-(iodomethyl)phenyl]ethanone
CID 89335114
1-[2-chloro-4-(4-propan-2-ylphenyl)phenyl]ethanone
CID 82771006
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649
1-[2-chloro-4-(2,4-dichlorophenyl)phenyl]ethanone
CID 82783018
1-(3-chloronaphthalen-2-yl)ethanone
CID 131563737
1-(2-chloro-4-cyclohexylphenyl)ethanone
CID 56998261
1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
CID 169485230

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-isocyanophenyl)ethanone?
The IUPAC name of 1-(2-chloro-4-isocyanophenyl)ethanone (CID 140763656) is 1-(2-chloro-4-isocyanophenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-isocyanophenyl)ethanone?
The canonical SMILES for 1-(2-chloro-4-isocyanophenyl)ethanone is [C-]#[N+]c1ccc(C(C)=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-isocyanophenyl)ethanone?
The InChIKey is OTJUHEDGUOJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c1-6(12)8-4-3-7(11-2)5-9(8)10/h3-5H,1H3.
What are the key properties of 1-(2-chloro-4-isocyanophenyl)ethanone?
1-(2-chloro-4-isocyanophenyl)ethanone has a molecular weight of 179.61 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-isocyanophenyl)ethanone is sourced from PubChem (CID 140763656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).