2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone

C18H21N3O4 — CID 167636590

IUPAC2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone
SMILESCOc1c(C)cc(-n2cnc([N+](=O)[O-])c2)cc1C(=O)CC1CCCC1
InChIInChI=1S/C18H21N3O4/c1-12-7-14(20-10-17(19-11-20)21(23)24)9-15(18(12)25-2)16(22)8-13-5-3-4-6-13/h7,9-11,13H,3-6,8H2,1-2H3
InChIKeyRYJWXYYDNHZFHY-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.86
Rot. Bonds6

About 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone

2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone (PubChem CID 167636590) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone
PubChem CID167636590
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone
SMILESCOc1c(C)cc(-n2cnc([N+](=O)[O-])c2)cc1C(=O)CC1CCCC1
InChIInChI=1S/C18H21N3O4/c1-12-7-14(20-10-17(19-11-20)21(23)24)9-15(18(12)25-2)16(22)8-13-5-3-4-6-13/h7,9-11,13H,3-6,8H2,1-2H3
InChIKeyRYJWXYYDNHZFHY-UHFFFAOYSA-N
XLogP3.86
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
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 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone (CID 167636590) is 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone is COc1c(C)cc(-n2cnc([N+](=O)[O-])c2)cc1C(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone?
The InChIKey is RYJWXYYDNHZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-7-14(20-10-17(19-11-20)21(23)24)9-15(18(12)25-2)16(22)8-13-5-3-4-6-13/h7,9-11,13H,3-6,8H2,1-2H3.
What are the key properties of 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone?
2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone has a molecular weight of 343.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 167636590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).