(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate

C16H21NO4 — CID 54068492

IUPAC(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate
SMILESCC(C(=O)OC1(C)CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO4/c1-12(13-6-8-14(9-7-13)17(19)20)15(18)21-16(2)10-4-3-5-11-16/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyMESWSJVNVRXSAB-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.96
Rot. Bonds4

About (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate

(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate (PubChem CID 54068492) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate
PubChem CID54068492
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate
SMILESCC(C(=O)OC1(C)CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO4/c1-12(13-6-8-14(9-7-13)17(19)20)15(18)21-16(2)10-4-3-5-11-16/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyMESWSJVNVRXSAB-UHFFFAOYSA-N
XLogP3.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
2-(1-methylcyclohexyl)oxy-4-nitroaniline
CID 68584878
methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 125466945
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
CID 2944731
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
CID 894794
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate?
The IUPAC name of (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate (CID 54068492) is (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate?
The canonical SMILES for (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate is CC(C(=O)OC1(C)CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate?
The InChIKey is MESWSJVNVRXSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(13-6-8-14(9-7-13)17(19)20)15(18)21-16(2)10-4-3-5-11-16/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate?
(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate has a molecular weight of 291.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate is sourced from PubChem (CID 54068492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).