(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one

C9H7N3O4 — CID 6440004

IUPAC(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one
SMILESCn1c([N+](=O)[O-])cnc1/C=C1\C=CC(=O)O1
InChIInChI=1S/C9H7N3O4/c1-11-7(10-5-8(11)12(14)15)4-6-2-3-9(13)16-6/h2-5H,1H3/b6-4+
InChIKeyPNLBIZRYMSYUFN-GQCTYLIASA-N
MW221.17 g/mol
LogP0.78
Rot. Bonds2

About (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one

(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one (PubChem CID 6440004) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one
PubChem CID6440004
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one
SMILESCn1c([N+](=O)[O-])cnc1/C=C1\C=CC(=O)O1
InChIInChI=1S/C9H7N3O4/c1-11-7(10-5-8(11)12(14)15)4-6-2-3-9(13)16-6/h2-5H,1H3/b6-4+
InChIKeyPNLBIZRYMSYUFN-GQCTYLIASA-N
XLogP0.78
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one?
The IUPAC name of (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one (CID 6440004) is (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one.
What is the SMILES notation for (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one?
The canonical SMILES for (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one is Cn1c([N+](=O)[O-])cnc1/C=C1\C=CC(=O)O1.
What is the InChIKey of (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one?
The InChIKey is PNLBIZRYMSYUFN-GQCTYLIASA-N. The full InChI is InChI=1S/C9H7N3O4/c1-11-7(10-5-8(11)12(14)15)4-6-2-3-9(13)16-6/h2-5H,1H3/b6-4+.
What are the key properties of (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one?
(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one has a molecular weight of 221.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one is sourced from PubChem (CID 6440004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).