5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid

C13H15ClN2O5 — CID 27156159

IUPAC5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O5/c1-13(2,7-12(18)19)6-11(17)15-10-5-8(16(20)21)3-4-9(10)14/h3-5H,6-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPYLOWZZILZDBCO-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.08
Rot. Bonds6

About 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 27156159) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID27156159
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O5/c1-13(2,7-12(18)19)6-11(17)15-10-5-8(16(20)21)3-4-9(10)14/h3-5H,6-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPYLOWZZILZDBCO-UHFFFAOYSA-N
XLogP3.08
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide
CID 65290513
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 27156159) is 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is PYLOWZZILZDBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-13(2,7-12(18)19)6-11(17)15-10-5-8(16(20)21)3-4-9(10)14/h3-5H,6-7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 314.73 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 27156159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).