4-chloro-3-(5-formylfuran-2-yl)benzonitrile

C12H6ClNO2 — CID 99965456

IUPAC4-chloro-3-(5-formylfuran-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C12H6ClNO2/c13-11-3-1-8(6-14)5-10(11)12-4-2-9(7-15)16-12/h1-5,7H
InChIKeyPRWBISSVJKMBQV-UHFFFAOYSA-N
MW231.64 g/mol
LogP3.28
Rot. Bonds2

About 4-chloro-3-(5-formylfuran-2-yl)benzonitrile

4-chloro-3-(5-formylfuran-2-yl)benzonitrile (PubChem CID 99965456) has the molecular formula C12H6ClNO2 and a molecular weight of 231.64 g/mol. Its IUPAC name is 4-chloro-3-(5-formylfuran-2-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(5-formylfuran-2-yl)benzonitrile
PubChem CID99965456
Molecular FormulaC12H6ClNO2
Molecular Weight231.64 g/mol
Exact Mass231.01
IUPAC Name4-chloro-3-(5-formylfuran-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C12H6ClNO2/c13-11-3-1-8(6-14)5-10(11)12-4-2-9(7-15)16-12/h1-5,7H
InChIKeyPRWBISSVJKMBQV-UHFFFAOYSA-N
XLogP3.28
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
2-chloro-6-(5-formylfuran-2-yl)benzonitrile
CID 169331860
3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile
CID 169332724
5-(2,3,4-trichlorophenyl)furan-2-carbaldehyde
CID 169332109
5-(4-bromo-2,5-dichlorophenyl)furan-2-carbaldehyde
CID 91674669
propan-2-yl 4-chloro-3-(5-formylfuran-2-yl)benzoate
CID 169332455
5-[2-chloro-5-(piperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169332180
2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
CID 169331692
4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile
CID 169334247
tert-butyl N-[4-chloro-3-(5-formylfuran-2-yl)phenyl]carbamate
CID 169334093
4-chloro-3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]benzonitrile
CID 16659469
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-formylfuran-2-yl)benzonitrile?
The IUPAC name of 4-chloro-3-(5-formylfuran-2-yl)benzonitrile (CID 99965456) is 4-chloro-3-(5-formylfuran-2-yl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(5-formylfuran-2-yl)benzonitrile?
The canonical SMILES for 4-chloro-3-(5-formylfuran-2-yl)benzonitrile is N#Cc1ccc(Cl)c(-c2ccc(C=O)o2)c1.
What is the InChIKey of 4-chloro-3-(5-formylfuran-2-yl)benzonitrile?
The InChIKey is PRWBISSVJKMBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2/c13-11-3-1-8(6-14)5-10(11)12-4-2-9(7-15)16-12/h1-5,7H.
What are the key properties of 4-chloro-3-(5-formylfuran-2-yl)benzonitrile?
4-chloro-3-(5-formylfuran-2-yl)benzonitrile has a molecular weight of 231.64 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-formylfuran-2-yl)benzonitrile is sourced from PubChem (CID 99965456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).