2-chloro-4-ethoxy-5-iodobenzonitrile

C9H7ClINO — CID 135397192

IUPAC2-chloro-4-ethoxy-5-iodobenzonitrile
SMILESCCOc1cc(Cl)c(C#N)cc1I
InChIInChI=1S/C9H7ClINO/c1-2-13-9-4-7(10)6(5-12)3-8(9)11/h3-4H,2H2,1H3
InChIKeyBGIAYLUOAPLQAH-UHFFFAOYSA-N
MW307.52 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-4-ethoxy-5-iodobenzonitrile

2-chloro-4-ethoxy-5-iodobenzonitrile (PubChem CID 135397192) has the molecular formula C9H7ClINO and a molecular weight of 307.52 g/mol. Its IUPAC name is 2-chloro-4-ethoxy-5-iodobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-ethoxy-5-iodobenzonitrile
PubChem CID135397192
Molecular FormulaC9H7ClINO
Molecular Weight307.52 g/mol
Exact Mass306.93
IUPAC Name2-chloro-4-ethoxy-5-iodobenzonitrile
SMILESCCOc1cc(Cl)c(C#N)cc1I
InChIInChI=1S/C9H7ClINO/c1-2-13-9-4-7(10)6(5-12)3-8(9)11/h3-4H,2H2,1H3
InChIKeyBGIAYLUOAPLQAH-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
CID 100586525
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
4-chloro-2-ethoxybenzonitrile
CID 22721189
5-chloro-2,3-diethoxybenzonitrile
CID 100585649
2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile
CID 130153615
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
4-acetyl-2-chloro-6-ethoxybenzonitrile
CID 171001469
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
CID 91683465
5-chloro-3-ethoxy-6-iodo-1-benzothiophene
CID 130866122
3-ethoxy-2-fluoro-5-hydroxybenzonitrile
CID 18444762

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethoxy-5-iodobenzonitrile?
The IUPAC name of 2-chloro-4-ethoxy-5-iodobenzonitrile (CID 135397192) is 2-chloro-4-ethoxy-5-iodobenzonitrile.
What is the SMILES notation for 2-chloro-4-ethoxy-5-iodobenzonitrile?
The canonical SMILES for 2-chloro-4-ethoxy-5-iodobenzonitrile is CCOc1cc(Cl)c(C#N)cc1I.
What is the InChIKey of 2-chloro-4-ethoxy-5-iodobenzonitrile?
The InChIKey is BGIAYLUOAPLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO/c1-2-13-9-4-7(10)6(5-12)3-8(9)11/h3-4H,2H2,1H3.
What are the key properties of 2-chloro-4-ethoxy-5-iodobenzonitrile?
2-chloro-4-ethoxy-5-iodobenzonitrile has a molecular weight of 307.52 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethoxy-5-iodobenzonitrile is sourced from PubChem (CID 135397192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).