N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide

C15H12N2O6 — CID 2205336

IUPACN-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O6/c1-21-12-5-3-10(7-11(12)17(19)20)16-15(18)9-2-4-13-14(6-9)23-8-22-13/h2-7H,8H2,1H3,(H,16,18)
InChIKeyJUMDBKRGSDAKOM-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.58
Rot. Bonds4

About N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide

N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 2205336) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID2205336
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC NameN-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O6/c1-21-12-5-3-10(7-11(12)17(19)20)16-15(18)9-2-4-13-14(6-9)23-8-22-13/h2-7H,8H2,1H3,(H,16,18)
InChIKeyJUMDBKRGSDAKOM-UHFFFAOYSA-N
XLogP2.58
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 110443650
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(4-methoxy-3-nitrophenyl)furan-3-carboxamide
CID 75484436
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
CID 112989157
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4030759
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide (CID 2205336) is N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is JUMDBKRGSDAKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-21-12-5-3-10(7-11(12)17(19)20)16-15(18)9-2-4-13-14(6-9)23-8-22-13/h2-7H,8H2,1H3,(H,16,18).
What are the key properties of N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 316.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2205336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).