N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide

C12H16N2O3S — CID 17403471

IUPACN-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide
SMILESCC1CCC(NC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H16N2O3S/c1-8-2-4-9(5-3-8)13-12(15)10-6-7-11(18-10)14(16)17/h6-9H,2-5H2,1H3,(H,13,15)
InChIKeyIZYVGFRFMGUGPR-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.96
Rot. Bonds3

About N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide

N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide (PubChem CID 17403471) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide
PubChem CID17403471
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide
SMILESCC1CCC(NC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C12H16N2O3S/c1-8-2-4-9(5-3-8)13-12(15)10-6-7-11(18-10)14(16)17/h6-9H,2-5H2,1H3,(H,13,15)
InChIKeyIZYVGFRFMGUGPR-UHFFFAOYSA-N
XLogP2.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617239
5-nitro-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 60513827
N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-nitrothiophene-2-carboxamide
CID 16613614
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
N'-(5-bromothiophene-2-carbonyl)-5-nitrothiophene-2-carbohydrazide
CID 26662499
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-5-nitrothiophene-2-carboxamide
CID 55746854
N-(1-amino-2-cyclopropylpropan-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 119575653
5-amino-N-(4-methylcyclohexyl)-2-nitrobenzamide
CID 62156540
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
CID 7695383

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide (CID 17403471) is N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide is CC1CCC(NC(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is IZYVGFRFMGUGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-2-4-9(5-3-8)13-12(15)10-6-7-11(18-10)14(16)17/h6-9H,2-5H2,1H3,(H,13,15).
What are the key properties of N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide?
N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 17403471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).