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

C14H9ClN2O5 — CID 903655

IUPACN-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9ClN2O5/c15-10-3-2-9(17(19)20)6-11(10)16-14(18)8-1-4-12-13(5-8)22-7-21-12/h1-6H,7H2,(H,16,18)
InChIKeyPBQXLXYGBRGLSV-UHFFFAOYSA-N
MW320.69 g/mol
LogP3.23
Rot. Bonds3

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

N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 903655) has the molecular formula C14H9ClN2O5 and a molecular weight of 320.69 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID903655
Molecular FormulaC14H9ClN2O5
Molecular Weight320.69 g/mol
Exact Mass320.02
IUPAC NameN-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9ClN2O5/c15-10-3-2-9(17(19)20)6-11(10)16-14(18)8-1-4-12-13(5-8)22-7-21-12/h1-6H,7H2,(H,16,18)
InChIKeyPBQXLXYGBRGLSV-UHFFFAOYSA-N
XLogP3.23
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide (CID 903655) is N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PBQXLXYGBRGLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O5/c15-10-3-2-9(17(19)20)6-11(10)16-14(18)8-1-4-12-13(5-8)22-7-21-12/h1-6H,7H2,(H,16,18).
What are the key properties of N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 320.69 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 903655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).