N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide

C15H12ClNO3 — CID 2191933

IUPACN-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3/c1-9-6-11(16)3-4-12(9)17-15(18)10-2-5-13-14(7-10)20-8-19-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyVACRHQUGCBULMJ-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.63
Rot. Bonds2

About N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide

N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 2191933) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID2191933
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC NameN-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO3/c1-9-6-11(16)3-4-12(9)17-15(18)10-2-5-13-14(7-10)20-8-19-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyVACRHQUGCBULMJ-UHFFFAOYSA-N
XLogP3.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide (CID 2191933) is N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VACRHQUGCBULMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-9-6-11(16)3-4-12(9)17-15(18)10-2-5-13-14(7-10)20-8-19-13/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2191933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).