N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide

C15H13N3O5 — CID 7406884

IUPACN-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-16-11-4-2-9(6-12(11)18(20)21)15(19)17-10-3-5-13-14(7-10)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,19)
InChIKeyXNDALPYPTIMWPI-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.62
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide

N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide (PubChem CID 7406884) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
PubChem CID7406884
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-16-11-4-2-9(6-12(11)18(20)21)15(19)17-10-3-5-13-14(7-10)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,19)
InChIKeyXNDALPYPTIMWPI-UHFFFAOYSA-N
XLogP2.62
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-(4-methoxy-3-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 2205336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 8702070
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393
N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 110443650
4-(methylamino)-3-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 55135799
N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 27648604
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 25348553
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide (CID 7406884) is N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide?
The InChIKey is XNDALPYPTIMWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-16-11-4-2-9(6-12(11)18(20)21)15(19)17-10-3-5-13-14(7-10)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide?
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 7406884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).