(2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione

C15H13N3O5 — CID 10567324

IUPAC(2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione
SMILESCC(=O)/C(C(=O)c1c([N+](=O)[O-])ncn1C)=C(\O)c1ccccc1
InChIInChI=1S/C15H13N3O5/c1-9(19)11(13(20)10-6-4-3-5-7-10)14(21)12-15(18(22)23)16-8-17(12)2/h3-8,20H,1-2H3/b13-11+
InChIKeyGIZWJIZBKANZOG-ACCUITESSA-N
MW315.29 g/mol
LogP2.07
Rot. Bonds5

About (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione

(2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione (PubChem CID 10567324) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name(2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione
PubChem CID10567324
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name(2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione
SMILESCC(=O)/C(C(=O)c1c([N+](=O)[O-])ncn1C)=C(\O)c1ccccc1
InChIInChI=1S/C15H13N3O5/c1-9(19)11(13(20)10-6-4-3-5-7-10)14(21)12-15(18(22)23)16-8-17(12)2/h3-8,20H,1-2H3/b13-11+
InChIKeyGIZWJIZBKANZOG-ACCUITESSA-N
XLogP2.07
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
CID 15384548
4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
CID 43517280
1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
CID 7308092
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-4-carboxamide
CID 18095914
N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 3649622
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
N'-(1-methyl-4-nitropyrazol-3-yl)benzohydrazide
CID 3958331
2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
CID 61397980
(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone
CID 151724322
2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 62696940
3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395625

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione?
The IUPAC name of (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione (CID 10567324) is (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione.
What is the SMILES notation for (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione?
The canonical SMILES for (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione is CC(=O)/C(C(=O)c1c([N+](=O)[O-])ncn1C)=C(\O)c1ccccc1.
What is the InChIKey of (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione?
The InChIKey is GIZWJIZBKANZOG-ACCUITESSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9(19)11(13(20)10-6-4-3-5-7-10)14(21)12-15(18(22)23)16-8-17(12)2/h3-8,20H,1-2H3/b13-11+.
What are the key properties of (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione?
(2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione has a molecular weight of 315.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[hydroxy(phenyl)methylidene]-1-(3-methyl-5-nitroimidazol-4-yl)butane-1,3-dione is sourced from PubChem (CID 10567324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).