N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide

C16H11N3O4 — CID 121005396

IUPACN-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C16H11N3O4/c20-16(18-17-10-11-4-2-1-3-5-11)15-9-12-8-13(19(21)22)6-7-14(12)23-15/h1-10H,(H,18,20)/b17-10+
InChIKeyASNALLMIYAPPGA-LICLKQGHSA-N
MW309.28 g/mol
LogP3.10
Rot. Bonds4

About N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide

N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 121005396) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID121005396
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC NameN-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C16H11N3O4/c20-16(18-17-10-11-4-2-1-3-5-11)15-9-12-8-13(19(21)22)6-7-14(12)23-15/h1-10H,(H,18,20)/b17-10+
InChIKeyASNALLMIYAPPGA-LICLKQGHSA-N
XLogP3.10
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(4-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5418856
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 3755127
5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126197301
(2R)-2-[2-methoxy-6-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249456
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 136694418
4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid
CID 5427120
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6108133
3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3695208
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
N-[(Z)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 126103952

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 121005396) is N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is ASNALLMIYAPPGA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-16(18-17-10-11-4-2-1-3-5-11)15-9-12-8-13(19(21)22)6-7-14(12)23-15/h1-10H,(H,18,20)/b17-10+.
What are the key properties of N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 309.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 121005396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).