N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

C16H13N3O5 — CID 679142

IUPACN-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(=NNC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c1-10(11-3-2-4-13(7-11)19(21)22)17-18-16(20)12-5-6-14-15(8-12)24-9-23-14/h2-8H,9H2,1H3,(H,18,20)
InChIKeyCZUWVTDDMOKWLM-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.48
Rot. Bonds4

About N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 679142) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID679142
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC NameN-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCC(=NNC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c1-10(11-3-2-4-13(7-11)19(21)22)17-18-16(20)12-5-6-14-15(8-12)24-9-23-14/h2-8H,9H2,1H3,(H,18,20)
InChIKeyCZUWVTDDMOKWLM-UHFFFAOYSA-N
XLogP2.48
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 679142) is N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is CC(=NNC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CZUWVTDDMOKWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-10(11-3-2-4-13(7-11)19(21)22)17-18-16(20)12-5-6-14-15(8-12)24-9-23-14/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 327.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 679142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).