[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate

C16H11ClN2O6 — CID 8568937

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
SMILESC#CCNC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C16H11ClN2O6/c1-2-7-18-15(20)9-24-16(21)14-6-5-13(25-14)11-4-3-10(19(22)23)8-12(11)17/h1,3-6,8H,7,9H2,(H,18,20)
InChIKeyWGFOTLSABZDINJ-UHFFFAOYSA-N
MW362.73 g/mol
LogP2.41
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate (PubChem CID 8568937) has the molecular formula C16H11ClN2O6 and a molecular weight of 362.73 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
PubChem CID8568937
Molecular FormulaC16H11ClN2O6
Molecular Weight362.73 g/mol
Exact Mass362.03
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
SMILESC#CCNC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C16H11ClN2O6/c1-2-7-18-15(20)9-24-16(21)14-6-5-13(25-14)11-4-3-10(19(22)23)8-12(11)17/h1,3-6,8H,7,9H2,(H,18,20)
InChIKeyWGFOTLSABZDINJ-UHFFFAOYSA-N
XLogP2.41
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.73
LogP ≤ 52.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568941
prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
CID 95911155
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
prop-2-ynyl 5-(2-methyl-5-nitrophenyl)furan-2-carboxylate
CID 95911131
5-(2-chloro-4-nitrophenyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 1307127
5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1424128
5-(2-chloro-4-nitrophenyl)-N'-(4-ethylbenzoyl)furan-2-carbohydrazide
CID 9088085
5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
5-(2-chloro-4-nitrophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075068
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
5-(2-chloro-4-nitrophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]furan-2-carboxamide
CID 9089410

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate (CID 8568937) is [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate is C#CCNC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
The InChIKey is WGFOTLSABZDINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O6/c1-2-7-18-15(20)9-24-16(21)14-6-5-13(25-14)11-4-3-10(19(22)23)8-12(11)17/h1,3-6,8H,7,9H2,(H,18,20).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate has a molecular weight of 362.73 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 8568937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).