N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide

C13H20N4O3 — CID 25334758

IUPACN-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-10-4-2-3-5-11(10)15-13(18)6-7-16-8-12(14-9-16)17(19)20/h8-11H,2-7H2,1H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyLEIGSSFSASBBHB-QWRGUYRKSA-N
MW280.33 g/mol
LogP1.88
Rot. Bonds5

About N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide

N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 25334758) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID25334758
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-10-4-2-3-5-11(10)15-13(18)6-7-16-8-12(14-9-16)17(19)20/h8-11H,2-7H2,1H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyLEIGSSFSASBBHB-QWRGUYRKSA-N
XLogP1.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide (CID 25334758) is N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide is C[C@H]1CCCC[C@@H]1NC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is LEIGSSFSASBBHB-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-4-2-3-5-11(10)15-13(18)6-7-16-8-12(14-9-16)17(19)20/h8-11H,2-7H2,1H3,(H,15,18)/t10-,11-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide?
N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide has a molecular weight of 280.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 25334758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).