N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide

C10H16N4O4 — CID 43417891

IUPACN-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESCCC(CO)NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H16N4O4/c1-2-8(6-15)12-10(16)3-4-13-5-9(11-7-13)14(17)18/h5,7-8,15H,2-4,6H2,1H3,(H,12,16)
InChIKeyUNDCXRXLJYKHTR-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.07
Rot. Bonds7

About N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide

N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 43417891) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID43417891
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC NameN-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESCCC(CO)NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H16N4O4/c1-2-8(6-15)12-10(16)3-4-13-5-9(11-7-13)14(17)18/h5,7-8,15H,2-4,6H2,1H3,(H,12,16)
InChIKeyUNDCXRXLJYKHTR-UHFFFAOYSA-N
XLogP0.07
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.07
H-Bond Donors ≤ 52
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 N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide (CID 43417891) is N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide is CCC(CO)NC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is UNDCXRXLJYKHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-2-8(6-15)12-10(16)3-4-13-5-9(11-7-13)14(17)18/h5,7-8,15H,2-4,6H2,1H3,(H,12,16).
What are the key properties of N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide?
N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide has a molecular weight of 256.26 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 43417891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).