N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide

C16H14N2O7 — CID 110443650

IUPACN-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14N2O7/c1-22-13-6-10(11(18(20)21)7-14(13)23-2)17-16(19)9-3-4-12-15(5-9)25-8-24-12/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyFHIFVMJAKICNTH-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.59
Rot. Bonds5

About N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide

N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 110443650) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID110443650
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC NameN-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14N2O7/c1-22-13-6-10(11(18(20)21)7-14(13)23-2)17-16(19)9-3-4-12-15(5-9)25-8-24-12/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyFHIFVMJAKICNTH-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-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 2205336
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid
CID 45430005
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952094
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide (CID 110443650) is N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide is COc1cc(NC(=O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is FHIFVMJAKICNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-22-13-6-10(11(18(20)21)7-14(13)23-2)17-16(19)9-3-4-12-15(5-9)25-8-24-12/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide?
N-(4,5-dimethoxy-2-nitrophenyl)-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-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110443650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).