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

C14H15ClN2O3 — CID 60708253

IUPAC5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H15ClN2O3/c1-14(2,7-13(19)20)6-12(18)17-11-5-10(15)4-3-9(11)8-16/h3-5H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMHBMTLSRBJCHTN-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.04
Rot. Bonds5

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

5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 60708253) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID60708253
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H15ClN2O3/c1-14(2,7-13(19)20)6-12(18)17-11-5-10(15)4-3-9(11)8-16/h3-5H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMHBMTLSRBJCHTN-UHFFFAOYSA-N
XLogP3.04
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
6-amino-N-(5-chloro-2-cyanophenyl)-4,4-dimethylhexanamide
CID 65290889
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 51088112
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
N-(5-chloro-2-cyanophenyl)hexanamide
CID 60628682
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
N-(5-chloro-2-cyanophenyl)-2-methyl-2-phenylpropanamide
CID 60628690
N-(5-chloro-2-cyanophenyl)-2-(2-methylphenyl)acetamide
CID 60645682
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 60708253) is 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is MHBMTLSRBJCHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-14(2,7-13(19)20)6-12(18)17-11-5-10(15)4-3-9(11)8-16/h3-5H,6-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 294.74 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 60708253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).