(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one

C8H9N3O3 — CID 6446853

IUPAC(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C8H9N3O3/c1-6(12)3-4-7-5-9-8(10(7)2)11(13)14/h3-5H,1-2H3/b4-3+
InChIKeyIOALFYAJCVAMHB-ONEGZZNKSA-N
MW195.18 g/mol
LogP0.93
Rot. Bonds3

About (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one

(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one (PubChem CID 6446853) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one
PubChem CID6446853
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C8H9N3O3/c1-6(12)3-4-7-5-9-8(10(7)2)11(13)14/h3-5H,1-2H3/b4-3+
InChIKeyIOALFYAJCVAMHB-ONEGZZNKSA-N
XLogP0.93
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.93
H-Bond Donors ≤ 50
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 (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one (CID 6446853) is (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one is CC(=O)/C=C/c1cnc([N+](=O)[O-])n1C.
What is the InChIKey of (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one?
The InChIKey is IOALFYAJCVAMHB-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-6(12)3-4-7-5-9-8(10(7)2)11(13)14/h3-5H,1-2H3/b4-3+.
What are the key properties of (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one?
(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one has a molecular weight of 195.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 6446853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).