N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide

C12H17N3O3S — CID 63258026

IUPACN-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide
SMILESNC1CCCCCC1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H17N3O3S/c13-8-4-2-1-3-5-9(8)14-12(16)10-6-7-11(19-10)15(17)18/h6-9H,1-5,13H2,(H,14,16)
InChIKeyHIFJXETUMHSQEF-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.05
Rot. Bonds3

About N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide

N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide (PubChem CID 63258026) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide
PubChem CID63258026
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide
SMILESNC1CCCCCC1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H17N3O3S/c13-8-4-2-1-3-5-9(8)14-12(16)10-6-7-11(19-10)15(17)18/h6-9H,1-5,13H2,(H,14,16)
InChIKeyHIFJXETUMHSQEF-UHFFFAOYSA-N
XLogP2.05
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
CID 99787920
N-(2-amino-1-cyclopentylethyl)-5-nitrothiophene-2-carboxamide
CID 106737535
N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide
CID 17403471
methyl 4-[(5-nitrothiophene-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617239
N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
CID 106132688
N-(2-aminocyclohexyl)-5-chloro-2-nitrobenzamide
CID 61037362
N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide
CID 79758988
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
CID 163984808
N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
N-[(1S,2S)-2-aminocyclohexyl]benzamide
CID 15151853
N-(2-aminocycloheptyl)-4-chlorobenzamide
CID 63258248

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide (CID 63258026) is N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide is NC1CCCCCC1NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is HIFJXETUMHSQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-8-4-2-1-3-5-9(8)14-12(16)10-6-7-11(19-10)15(17)18/h6-9H,1-5,13H2,(H,14,16).
What are the key properties of N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide?
N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 63258026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).