1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride

C13H14ClN3O3 — CID 67157777

IUPAC1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3.ClH/c17-12(7-6-11-4-2-1-3-5-11)10-15-9-8-14-13(15)16(18)19;/h1-5,8-9H,6-7,10H2;1H
InChIKeyOKLBBOIAFFKTOH-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.41
Rot. Bonds6

About 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride

1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride (PubChem CID 67157777) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride
PubChem CID67157777
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3.ClH/c17-12(7-6-11-4-2-1-3-5-11)10-15-9-8-14-13(15)16(18)19;/h1-5,8-9H,6-7,10H2;1H
InChIKeyOKLBBOIAFFKTOH-UHFFFAOYSA-N
XLogP2.41
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride?
The IUPAC name of 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride (CID 67157777) is 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride.
What is the SMILES notation for 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride?
The canonical SMILES for 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride is Cl.O=C(CCc1ccccc1)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride?
The InChIKey is OKLBBOIAFFKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3.ClH/c17-12(7-6-11-4-2-1-3-5-11)10-15-9-8-14-13(15)16(18)19;/h1-5,8-9H,6-7,10H2;1H.
What are the key properties of 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride?
1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride is sourced from PubChem (CID 67157777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).