N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide

C15H11N3O5 — CID 693965

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5/c19-15(11-3-1-2-4-12(11)18(20)21)17-16-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,17,19)
InChIKeyGXLUDHCQBGUDQB-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.09
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide (PubChem CID 693965) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
PubChem CID693965
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O5/c19-15(11-3-1-2-4-12(11)18(20)21)17-16-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,17,19)
InChIKeyGXLUDHCQBGUDQB-UHFFFAOYSA-N
XLogP2.09
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 137021200
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 6245447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide (CID 693965) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide is O=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide?
The InChIKey is GXLUDHCQBGUDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-15(11-3-1-2-4-12(11)18(20)21)17-16-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide has a molecular weight of 313.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide is sourced from PubChem (CID 693965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).