2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide

C16H15N3O4 — CID 2094278

IUPAC2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C16H15N3O4/c1-11-10-14(12(2)23-11)16(20)18-17-9-5-7-13-6-3-4-8-15(13)19(21)22/h3-10H,1-2H3,(H,18,20)/b7-5+,17-9+
InChIKeyUITSARPQYVOGDQ-VZGLCWHJSA-N
MW313.31 g/mol
LogP3.23
Rot. Bonds5

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

2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide (PubChem CID 2094278) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide
PubChem CID2094278
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C16H15N3O4/c1-11-10-14(12(2)23-11)16(20)18-17-9-5-7-13-6-3-4-8-15(13)19(21)22/h3-10H,1-2H3,(H,18,20)/b7-5+,17-9+
InChIKeyUITSARPQYVOGDQ-VZGLCWHJSA-N
XLogP3.23
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.23
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)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide (CID 2094278) is 2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide is Cc1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c(C)o1.
What is the InChIKey of 2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide?
The InChIKey is UITSARPQYVOGDQ-VZGLCWHJSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-11-10-14(12(2)23-11)16(20)18-17-9-5-7-13-6-3-4-8-15(13)19(21)22/h3-10H,1-2H3,(H,18,20)/b7-5+,17-9+.
What are the key properties of 2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide?
2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide has a molecular weight of 313.31 g/mol, XLogP of 3.23, 5 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)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide is sourced from PubChem (CID 2094278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).