N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H11N3O5 — CID 6907887

IUPACN-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O5/c19-15(10-5-6-13-14(7-10)23-9-22-13)17-16-8-11-3-1-2-4-12(11)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyYUPVYMBCRALQEH-LZYBPNLTSA-N
MW313.27 g/mol
LogP2.09
Rot. Bonds4

About N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6907887) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6907887
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC NameN-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O5/c19-15(10-5-6-13-14(7-10)23-9-22-13)17-16-8-11-3-1-2-4-12(11)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyYUPVYMBCRALQEH-LZYBPNLTSA-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-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 7108327
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6907887) is N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YUPVYMBCRALQEH-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-15(10-5-6-13-14(7-10)23-9-22-13)17-16-8-11-3-1-2-4-12(11)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+.
What are the key properties of N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide 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-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6907887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).