2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile

C9H7ClINO — CID 171003444

IUPAC2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile
SMILESCOc1c(I)ccc(Cl)c1CC#N
InChIInChI=1S/C9H7ClINO/c1-13-9-6(4-5-12)7(10)2-3-8(9)11/h2-3H,4H2,1H3
InChIKeyRKIGFSBKBQMAQV-UHFFFAOYSA-N
MW307.52 g/mol
LogP3.02
Rot. Bonds2

About 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile

2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile (PubChem CID 171003444) has the molecular formula C9H7ClINO and a molecular weight of 307.52 g/mol. Its IUPAC name is 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile
PubChem CID171003444
Molecular FormulaC9H7ClINO
Molecular Weight307.52 g/mol
Exact Mass306.93
IUPAC Name2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile
SMILESCOc1c(I)ccc(Cl)c1CC#N
InChIInChI=1S/C9H7ClINO/c1-13-9-6(4-5-12)7(10)2-3-8(9)11/h2-3H,4H2,1H3
InChIKeyRKIGFSBKBQMAQV-UHFFFAOYSA-N
XLogP3.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003505
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(6-chloro-3-methoxy-2-nitrophenyl)acetonitrile
CID 171002897
2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile
CID 118814830
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
2-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
2-(2-chloro-3-fluoro-6-iodophenyl)acetonitrile
CID 171004778

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile (CID 171003444) is 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile is COc1c(I)ccc(Cl)c1CC#N.
What is the InChIKey of 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile?
The InChIKey is RKIGFSBKBQMAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO/c1-13-9-6(4-5-12)7(10)2-3-8(9)11/h2-3H,4H2,1H3.
What are the key properties of 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile?
2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile has a molecular weight of 307.52 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile is sourced from PubChem (CID 171003444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).