N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H11N3O6 — CID 3117013

IUPACN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O6/c19-12-3-1-9(5-11(12)18(21)22)7-16-17-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7,19H,8H2,(H,17,20)
InChIKeyBSDLMCLVPFQJAW-UHFFFAOYSA-N
MW329.27 g/mol
LogP1.79
Rot. Bonds4

About N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 3117013) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID3117013
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O6/c19-12-3-1-9(5-11(12)18(21)22)7-16-17-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7,19H,8H2,(H,17,20)
InChIKeyBSDLMCLVPFQJAW-UHFFFAOYSA-N
XLogP1.79
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136870213
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
4-amino-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136789360
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 3117013) is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BSDLMCLVPFQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c19-12-3-1-9(5-11(12)18(21)22)7-16-17-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7,19H,8H2,(H,17,20).
What are the key properties of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 329.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3117013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).