carbamoyl 5-nitrothiophene-3-carboxylate

C6H4N2O5S — CID 175003959

IUPACcarbamoyl 5-nitrothiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O5S/c7-6(10)13-5(9)3-1-4(8(11)12)14-2-3/h1-2H,(H2,7,10)
InChIKeyCMIHAUZGCZEKEV-UHFFFAOYSA-N
MW216.17 g/mol
LogP0.89
Rot. Bonds2

About carbamoyl 5-nitrothiophene-3-carboxylate

carbamoyl 5-nitrothiophene-3-carboxylate (PubChem CID 175003959) has the molecular formula C6H4N2O5S and a molecular weight of 216.17 g/mol. Its IUPAC name is carbamoyl 5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-nitrothiophene-3-carboxylate
PubChem CID175003959
Molecular FormulaC6H4N2O5S
Molecular Weight216.17 g/mol
Exact Mass215.98
IUPAC Namecarbamoyl 5-nitrothiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O5S/c7-6(10)13-5(9)3-1-4(8(11)12)14-2-3/h1-2H,(H2,7,10)
InChIKeyCMIHAUZGCZEKEV-UHFFFAOYSA-N
XLogP0.89
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
5-nitrothiophene-3-carboxylate
CID 6975462
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
CID 6376050
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
CID 2740097
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate
CID 98786067
[(1R,3S)-3-methoxycyclohexyl] 5-nitrothiophene-3-carboxylate
CID 96518546
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate
CID 169132534
4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile
CID 60811033
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate
CID 71889736
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 75392765
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252

Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-nitrothiophene-3-carboxylate?
The IUPAC name of carbamoyl 5-nitrothiophene-3-carboxylate (CID 175003959) is carbamoyl 5-nitrothiophene-3-carboxylate.
What is the SMILES notation for carbamoyl 5-nitrothiophene-3-carboxylate?
The canonical SMILES for carbamoyl 5-nitrothiophene-3-carboxylate is NC(=O)OC(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of carbamoyl 5-nitrothiophene-3-carboxylate?
The InChIKey is CMIHAUZGCZEKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5S/c7-6(10)13-5(9)3-1-4(8(11)12)14-2-3/h1-2H,(H2,7,10).
What are the key properties of carbamoyl 5-nitrothiophene-3-carboxylate?
carbamoyl 5-nitrothiophene-3-carboxylate has a molecular weight of 216.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 175003959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).