2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide

C14H13N3O4 — CID 6879306

IUPAC2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C14H13N3O4/c1-9-7-12(10(2)21-9)14(18)16-15-8-11-5-3-4-6-13(11)17(19)20/h3-8H,1-2H3,(H,16,18)/b15-8+
InChIKeyPNASZGKAFKRRQX-OVCLIPMQSA-N
MW287.27 g/mol
LogP2.57
Rot. Bonds4

About 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide

2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide (PubChem CID 6879306) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
PubChem CID6879306
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C14H13N3O4/c1-9-7-12(10(2)21-9)14(18)16-15-8-11-5-3-4-6-13(11)17(19)20/h3-8H,1-2H3,(H,16,18)/b15-8+
InChIKeyPNASZGKAFKRRQX-OVCLIPMQSA-N
XLogP2.57
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.57
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 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide (CID 6879306) is 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1.
What is the InChIKey of 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide?
The InChIKey is PNASZGKAFKRRQX-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-7-12(10(2)21-9)14(18)16-15-8-11-5-3-4-6-13(11)17(19)20/h3-8H,1-2H3,(H,16,18)/b15-8+.
What are the key properties of 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide?
2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide has a molecular weight of 287.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide is sourced from PubChem (CID 6879306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).