4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile

C17H10ClNO2 — CID 60711298

IUPAC4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile
SMILESCc1c(C(=O)c2ccc(C#N)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H10ClNO2/c1-10-14-8-13(18)6-7-15(14)21-17(10)16(20)12-4-2-11(9-19)3-5-12/h2-8H,1H3
InChIKeyQIZWXPCDZMXUCC-UHFFFAOYSA-N
MW295.73 g/mol
LogP4.50
Rot. Bonds2

About 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile

4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile (PubChem CID 60711298) has the molecular formula C17H10ClNO2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile
PubChem CID60711298
Molecular FormulaC17H10ClNO2
Molecular Weight295.73 g/mol
Exact Mass295.04
IUPAC Name4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile
SMILESCc1c(C(=O)c2ccc(C#N)cc2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H10ClNO2/c1-10-14-8-13(18)6-7-15(14)21-17(10)16(20)12-4-2-11(9-19)3-5-12/h2-8H,1H3
InChIKeyQIZWXPCDZMXUCC-UHFFFAOYSA-N
XLogP4.50
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 63549321
4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
CID 139937840
(3-bromophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 60706471
4-[amino-(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]benzonitrile
CID 62072398
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
(4-chlorophenyl)-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)methanone
CID 2797713
4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile
CID 135057804
5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116240
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3,4-dichlorophenyl)methanone
CID 2767305
(2,5-dichlorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 78907025
5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
CID 16561047
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile?
The IUPAC name of 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile (CID 60711298) is 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile?
The canonical SMILES for 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile is Cc1c(C(=O)c2ccc(C#N)cc2)oc2ccc(Cl)cc12.
What is the InChIKey of 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile?
The InChIKey is QIZWXPCDZMXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO2/c1-10-14-8-13(18)6-7-15(14)21-17(10)16(20)12-4-2-11(9-19)3-5-12/h2-8H,1H3.
What are the key properties of 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile?
4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile has a molecular weight of 295.73 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile is sourced from PubChem (CID 60711298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).