N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

C16H11N3O4 — CID 6888132

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIInChI=1S/C16H11N3O4/c20-16(15-9-12-5-1-2-7-14(12)23-15)18-17-10-11-4-3-6-13(8-11)19(21)22/h1-10H,(H,18,20)/b17-10+
InChIKeyBDJAQWUJIPHDNG-LICLKQGHSA-N
MW309.28 g/mol
LogP3.10
Rot. Bonds4

About N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 6888132) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID6888132
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIInChI=1S/C16H11N3O4/c20-16(15-9-12-5-1-2-7-14(12)23-15)18-17-10-11-4-3-6-13(8-11)19(21)22/h1-10H,(H,18,20)/b17-10+
InChIKeyBDJAQWUJIPHDNG-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-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6867648
5-[(4-tert-butylphenoxy)methyl]-N'-{4-nitrobenzylidene}-2-furohydrazide
CID 6874281
N'-[(5-{5-nitro-2-methylphenyl}-2-furyl)methylene]naphtho[2,1-b]furan-2-carbohydrazide
CID 6876252
N'-{3-nitro-4-methylbenzylidene}naphtho[2,1-b]furan-2-carbohydrazide
CID 6876329
N'-{3-nitrobenzylidene}naphtho[2,1-b]furan-2-carbohydrazide
CID 9564854
N'-({5-nitro-2-furyl}methylene)naphtho[2,1-b]furan-2-carbohydrazide
CID 9558054
(E)-N'-(4-nitrobenzylidene)benzofuran-2-carbohydrazide
CID 6882577
N'-[(5-{3-nitro-4-methylphenyl}-2-furyl)methylene]naphtho[2,1-b]furan-2-carbohydrazide
CID 5455725
N'-{(E)-[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-phenylacetohydrazide
CID 6883805
2-(2-{4-Nitrobenzoyl}carbohydrazonoyl)phenyl 2-furoate
CID 9725767
N'-{3-nitrobenzylidene}-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furohydrazide
CID 6874283
4-Nitro-N'-[(E)-[5-(3-nitrophenyl)furan-2-YL]methylidene]benzohydrazide
CID 9591716

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 6888132) is N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is BDJAQWUJIPHDNG-LICLKQGHSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-16(15-9-12-5-1-2-7-14(12)23-15)18-17-10-11-4-3-6-13(8-11)19(21)22/h1-10H,(H,18,20)/b17-10+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-(3-nitrophenyl)methylideneamino]-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)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6888132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).