2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one

C14H8ClN3O4 — CID 135424236

IUPAC2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccco1
InChIInChI=1S/C14H8ClN3O4/c15-10-4-3-8(6-12(10)18(20)21)13-16-11(14(19)17-13)7-9-2-1-5-22-9/h1-7H,(H,16,17,19)
InChIKeyMZYPCJSATNAINC-UHFFFAOYSA-N
MW317.69 g/mol
LogP2.76
Rot. Bonds3

About 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one

2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 135424236) has the molecular formula C14H8ClN3O4 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID135424236
Molecular FormulaC14H8ClN3O4
Molecular Weight317.69 g/mol
Exact Mass317.02
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccco1
InChIInChI=1S/C14H8ClN3O4/c15-10-4-3-8(6-12(10)18(20)21)13-16-11(14(19)17-13)7-9-2-1-5-22-9/h1-7H,(H,16,17,19)
InChIKeyMZYPCJSATNAINC-UHFFFAOYSA-N
XLogP2.76
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one (CID 135424236) is 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one is O=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccco1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is MZYPCJSATNAINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O4/c15-10-4-3-8(6-12(10)18(20)21)13-16-11(14(19)17-13)7-9-2-1-5-22-9/h1-7H,(H,16,17,19).
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 317.69 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135424236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).