prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate

C14H13ClN2O5 — CID 2830837

IUPACprop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate
SMILESC#CCOC(=O)CCCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O5/c1-2-8-22-14(19)5-3-4-13(18)16-11-7-6-10(15)9-12(11)17(20)21/h1,6-7,9H,3-5,8H2,(H,16,18)
InChIKeyYTKSPBNRETZKMR-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.53
Rot. Bonds7

About prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate

prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate (PubChem CID 2830837) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate.

Molecular Properties

Compound Nameprop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate
PubChem CID2830837
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Nameprop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate
SMILESC#CCOC(=O)CCCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O5/c1-2-8-22-14(19)5-3-4-13(18)16-11-7-6-10(15)9-12(11)17(20)21/h1,6-7,9H,3-5,8H2,(H,16,18)
InChIKeyYTKSPBNRETZKMR-UHFFFAOYSA-N
XLogP2.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

N-(4-chloro-2-nitrophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108807032
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718393
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8853834
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate?
The IUPAC name of prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate (CID 2830837) is prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate.
What is the SMILES notation for prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate?
The canonical SMILES for prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate is C#CCOC(=O)CCCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate?
The InChIKey is YTKSPBNRETZKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-2-8-22-14(19)5-3-4-13(18)16-11-7-6-10(15)9-12(11)17(20)21/h1,6-7,9H,3-5,8H2,(H,16,18).
What are the key properties of prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate?
prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate has a molecular weight of 324.72 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-(4-chloro-2-nitroanilino)-5-oxopentanoate is sourced from PubChem (CID 2830837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).