methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate

C13H16N2O5S — CID 115617239

IUPACmethyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)8-2-4-9(5-3-8)14-12(16)10-6-7-11(21-10)15(18)19/h6-9H,2-5H2,1H3,(H,14,16)
InChIKeyOCZJCEMEVYTDCM-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.12
Rot. Bonds4

About methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate

methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 115617239) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID115617239
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C13H16N2O5S/c1-20-13(17)8-2-4-9(5-3-8)14-12(16)10-6-7-11(21-10)15(18)19/h6-9H,2-5H2,1H3,(H,14,16)
InChIKeyOCZJCEMEVYTDCM-UHFFFAOYSA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
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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Related Compounds

N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide
CID 17403471
N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-nitrothiophene-2-carboxamide
CID 16613614
5-nitro-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 60513827
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
methyl 4-(thiadiazole-5-carbonylamino)cyclohexane-1-carboxylate
CID 113232923
N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide
CID 63258026
5-acetyl-N-cyclopropylthiophene-2-carboxamide
CID 9080124
N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
CID 99787920
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
5-chloro-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide
CID 79110894
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106855282

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 115617239) is methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is OCZJCEMEVYTDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-13(17)8-2-4-9(5-3-8)14-12(16)10-6-7-11(21-10)15(18)19/h6-9H,2-5H2,1H3,(H,14,16).
What are the key properties of methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115617239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).