N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide

C16H14N2O7 — CID 39952094

IUPACN-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1
InChIInChI=1S/C16H14N2O7/c1-22-9-3-4-11(13(5-9)23-2)17-16(19)10-6-14-15(25-8-24-14)7-12(10)18(20)21/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyQIOYBEWDJKWLMG-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.59
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide

N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 39952094) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID39952094
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC NameN-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1
InChIInChI=1S/C16H14N2O7/c1-22-9-3-4-11(13(5-9)23-2)17-16(19)10-6-14-15(25-8-24-14)7-12(10)18(20)21/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyQIOYBEWDJKWLMG-UHFFFAOYSA-N
XLogP2.59
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
3-methoxy-N-(4-methoxy-2-nitrophenyl)naphthalene-2-carboxamide
CID 3539530
2,4-dimethoxy-N-(2-nitrophenyl)benzamide
CID 5149681
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
N-(2,4-dimethoxyphenyl)-5-nitrofuran-2-carboxamide
CID 743335
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 110443650
2-(4-chloro-3-nitrobenzoyl)-N-(2,4-dimethoxyphenyl)benzamide
CID 2558490
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 2787554

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide (CID 39952094) is N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide is COc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is QIOYBEWDJKWLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-22-9-3-4-11(13(5-9)23-2)17-16(19)10-6-14-15(25-8-24-14)7-12(10)18(20)21/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 346.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39952094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).