N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide

C18H13N3O4 — CID 53327659

IUPACN-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13N3O4/c22-18(20-19-12-13-4-2-1-3-5-13)17-11-10-16(25-17)14-6-8-15(9-7-14)21(23)24/h1-12H,(H,20,22)/b19-12+
InChIKeyPWYOJIUDASVSLM-XDHOZWIPSA-N
MW335.32 g/mol
LogP3.62
Rot. Bonds5

About N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide

N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 53327659) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID53327659
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC NameN-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H13N3O4/c22-18(20-19-12-13-4-2-1-3-5-13)17-11-10-16(25-17)14-6-8-15(9-7-14)21(23)24/h1-12H,(H,20,22)/b19-12+
InChIKeyPWYOJIUDASVSLM-XDHOZWIPSA-N
XLogP3.62
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide (CID 53327659) is N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide is O=C(N/N=C/c1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is PWYOJIUDASVSLM-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-18(20-19-12-13-4-2-1-3-5-13)17-11-10-16(25-17)14-6-8-15(9-7-14)21(23)24/h1-12H,(H,20,22)/b19-12+.
What are the key properties of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide?
N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 53327659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).