N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C15H11ClN2O5 — CID 9344512

IUPACN-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C15H11ClN2O5/c16-9-2-1-3-10(6-9)17-15(19)11-7-13-14(23-5-4-22-13)8-12(11)18(20)21/h1-3,6-8H,4-5H2,(H,17,19)
InChIKeyLGNXYQHEJNCDFJ-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.27
Rot. Bonds3

About N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9344512) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9344512
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC NameN-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C15H11ClN2O5/c16-9-2-1-3-10(6-9)17-15(19)11-7-13-14(23-5-4-22-13)8-12(11)18(20)21/h1-3,6-8H,4-5H2,(H,17,19)
InChIKeyLGNXYQHEJNCDFJ-UHFFFAOYSA-N
XLogP3.27
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.27
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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Related Compounds

N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17457023
N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55901067
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
2-amino-N-(3-chlorophenyl)-3-nitrobenzamide
CID 115677622
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812434
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18112545
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9344512) is N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nc1cccc(Cl)c1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is LGNXYQHEJNCDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-9-2-1-3-10(6-9)17-15(19)11-7-13-14(23-5-4-22-13)8-12(11)18(20)21/h1-3,6-8H,4-5H2,(H,17,19).
What are the key properties of N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 334.72 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9344512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).