(5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one

C18H15N3O3 — CID 87965176

IUPAC(5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one
SMILESO=C1N/C(=C\c2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3/c22-18-17(21(23)24)16(19-12-14-9-5-2-6-10-14)15(20-18)11-13-7-3-1-4-8-13/h1-11,19H,12H2,(H,20,22)/b15-11-
InChIKeyTXXYPSNACSSXIZ-PTNGSMBKSA-N
MW321.34 g/mol
LogP2.44
Rot. Bonds5

About (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one

(5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one (PubChem CID 87965176) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one.

Molecular Properties

Compound Name(5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one
PubChem CID87965176
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one
SMILESO=C1N/C(=C\c2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3/c22-18-17(21(23)24)16(19-12-14-9-5-2-6-10-14)15(20-18)11-13-7-3-1-4-8-13/h1-11,19H,12H2,(H,20,22)/b15-11-
InChIKeyTXXYPSNACSSXIZ-PTNGSMBKSA-N
XLogP2.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one?
The IUPAC name of (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one (CID 87965176) is (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one.
What is the SMILES notation for (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one?
The canonical SMILES for (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one is O=C1N/C(=C\c2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-].
What is the InChIKey of (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one?
The InChIKey is TXXYPSNACSSXIZ-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18-17(21(23)24)16(19-12-14-9-5-2-6-10-14)15(20-18)11-13-7-3-1-4-8-13/h1-11,19H,12H2,(H,20,22)/b15-11-.
What are the key properties of (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one?
(5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one has a molecular weight of 321.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(benzylamino)-5-benzylidene-3-nitropyrrol-2-one is sourced from PubChem (CID 87965176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).