2-chloro-4-formyl-3-methylbenzonitrile

C9H6ClNO — CID 87294774

IUPAC2-chloro-4-formyl-3-methylbenzonitrile
SMILESCc1c(C=O)ccc(C#N)c1Cl
InChIInChI=1S/C9H6ClNO/c1-6-8(5-12)3-2-7(4-11)9(6)10/h2-3,5H,1H3
InChIKeyVGNRUZJYUKBTPN-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.33
Rot. Bonds1

About 2-chloro-4-formyl-3-methylbenzonitrile

2-chloro-4-formyl-3-methylbenzonitrile (PubChem CID 87294774) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 2-chloro-4-formyl-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-formyl-3-methylbenzonitrile
PubChem CID87294774
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name2-chloro-4-formyl-3-methylbenzonitrile
SMILESCc1c(C=O)ccc(C#N)c1Cl
InChIInChI=1S/C9H6ClNO/c1-6-8(5-12)3-2-7(4-11)9(6)10/h2-3,5H,1H3
InChIKeyVGNRUZJYUKBTPN-UHFFFAOYSA-N
XLogP2.33
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-formyl-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-formyl-3-methylbenzonitrile (CID 87294774) is 2-chloro-4-formyl-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-formyl-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-formyl-3-methylbenzonitrile is Cc1c(C=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-formyl-3-methylbenzonitrile?
The InChIKey is VGNRUZJYUKBTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c1-6-8(5-12)3-2-7(4-11)9(6)10/h2-3,5H,1H3.
What are the key properties of 2-chloro-4-formyl-3-methylbenzonitrile?
2-chloro-4-formyl-3-methylbenzonitrile has a molecular weight of 179.61 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-formyl-3-methylbenzonitrile is sourced from PubChem (CID 87294774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).