1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid

C13H16N2O5S — CID 60811308

IUPAC1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c16-11(9-7-10(15(19)20)21-8-9)14-13(12(17)18)5-3-1-2-4-6-13/h7-8H,1-6H2,(H,14,16)(H,17,18)
InChIKeyUQEPCXYFTSVGCB-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.56
Rot. Bonds4

About 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 60811308) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID60811308
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c16-11(9-7-10(15(19)20)21-8-9)14-13(12(17)18)5-3-1-2-4-6-13/h7-8H,1-6H2,(H,14,16)(H,17,18)
InChIKeyUQEPCXYFTSVGCB-UHFFFAOYSA-N
XLogP2.56
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.56
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

1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 67604335
1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120666256
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
1-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 66377481
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-5-iodothiophene-3-carboxamide
CID 79684643
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 22503951

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 60811308) is 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is UQEPCXYFTSVGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-11(9-7-10(15(19)20)21-8-9)14-13(12(17)18)5-3-1-2-4-6-13/h7-8H,1-6H2,(H,14,16)(H,17,18).
What are the key properties of 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 60811308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).