prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate

C20H13ClN2O6 — CID 2731795

IUPACprop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate
SMILESC#CCOC(=O)c1ccc(Cl)cc1Nc1ccc([N+](=O)[O-])cc1C(=O)OCC#C
InChIInChI=1S/C20H13ClN2O6/c1-3-9-28-19(24)15-7-5-13(21)11-18(15)22-17-8-6-14(23(26)27)12-16(17)20(25)29-10-4-2/h1-2,5-8,11-12,22H,9-10H2
InChIKeyIJVZWCQKZKTXSG-UHFFFAOYSA-N
MW412.79 g/mol
LogP3.57
Rot. Bonds7

About prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate

prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate (PubChem CID 2731795) has the molecular formula C20H13ClN2O6 and a molecular weight of 412.79 g/mol. Its IUPAC name is prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate
PubChem CID2731795
Molecular FormulaC20H13ClN2O6
Molecular Weight412.79 g/mol
Exact Mass412.05
IUPAC Nameprop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate
SMILESC#CCOC(=O)c1ccc(Cl)cc1Nc1ccc([N+](=O)[O-])cc1C(=O)OCC#C
InChIInChI=1S/C20H13ClN2O6/c1-3-9-28-19(24)15-7-5-13(21)11-18(15)22-17-8-6-14(23(26)27)12-16(17)20(25)29-10-4-2/h1-2,5-8,11-12,22H,9-10H2
InChIKeyIJVZWCQKZKTXSG-UHFFFAOYSA-N
XLogP3.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methoxy-5-nitrobenzoate
CID 51289589
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
N-(4-chloro-2-iodophenyl)-2-fluoro-5-nitrobenzamide
CID 103766905
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate
CID 18267275
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
CID 95911155
tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
CID 68965268
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
2-(2-amino-4-nitroanilino)-4-chlorophenol;hydrochloride
CID 19771126

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate?
The IUPAC name of prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate (CID 2731795) is prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate.
What is the SMILES notation for prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate?
The canonical SMILES for prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate is C#CCOC(=O)c1ccc(Cl)cc1Nc1ccc([N+](=O)[O-])cc1C(=O)OCC#C.
What is the InChIKey of prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate?
The InChIKey is IJVZWCQKZKTXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O6/c1-3-9-28-19(24)15-7-5-13(21)11-18(15)22-17-8-6-14(23(26)27)12-16(17)20(25)29-10-4-2/h1-2,5-8,11-12,22H,9-10H2.
What are the key properties of prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate?
prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate has a molecular weight of 412.79 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate is sourced from PubChem (CID 2731795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).