prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate

C14H8ClNO5 — CID 95911155

IUPACprop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C14H8ClNO5/c1-2-7-20-14(17)13-6-5-12(21-13)10-8-9(16(18)19)3-4-11(10)15/h1,3-6,8H,7H2
InChIKeyLUKLIQCUIUODOB-UHFFFAOYSA-N
MW305.67 g/mol
LogP3.30
Rot. Bonds4

About prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate

prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate (PubChem CID 95911155) has the molecular formula C14H8ClNO5 and a molecular weight of 305.67 g/mol. Its IUPAC name is prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
PubChem CID95911155
Molecular FormulaC14H8ClNO5
Molecular Weight305.67 g/mol
Exact Mass305.01
IUPAC Nameprop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C14H8ClNO5/c1-2-7-20-14(17)13-6-5-12(21-13)10-8-9(16(18)19)3-4-11(10)15/h1,3-6,8H,7H2
InChIKeyLUKLIQCUIUODOB-UHFFFAOYSA-N
XLogP3.30
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 53.30
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 5-(2-methyl-5-nitrophenyl)furan-2-carboxylate
CID 95911131
prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
CID 95911119
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568937
prop-2-ynyl 5-(4-methyl-2-nitrophenyl)furan-2-carboxylate
CID 95911137
prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911136
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
[5-(2-chloro-5-nitrophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817570
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
CID 91686011
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568941

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate?
The IUPAC name of prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate (CID 95911155) is prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate is C#CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate?
The InChIKey is LUKLIQCUIUODOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO5/c1-2-7-20-14(17)13-6-5-12(21-13)10-8-9(16(18)19)3-4-11(10)15/h1,3-6,8H,7H2.
What are the key properties of prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate?
prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate has a molecular weight of 305.67 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 95911155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).