(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate

C15H21NO4S — CID 4292101

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C15H21NO4S/c1-9(2)11-5-4-10(3)8-12(11)20-15(17)13-6-7-14(21-13)16(18)19/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyHPMDHXODEJYNJQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.27
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate (PubChem CID 4292101) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
PubChem CID4292101
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C15H21NO4S/c1-9(2)11-5-4-10(3)8-12(11)20-15(17)13-6-7-14(21-13)16(18)19/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyHPMDHXODEJYNJQ-UHFFFAOYSA-N
XLogP4.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.27
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'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230407
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230404
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate (CID 4292101) is (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)c2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate?
The InChIKey is HPMDHXODEJYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9(2)11-5-4-10(3)8-12(11)20-15(17)13-6-7-14(21-13)16(18)19/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4292101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).