3-cyano-3-naphthalen-2-ylpentanedioic acid

C16H13NO4 — CID 18333565

IUPAC3-cyano-3-naphthalen-2-ylpentanedioic acid
SMILESN#CC(CC(=O)O)(CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C16H13NO4/c17-10-16(8-14(18)19,9-15(20)21)13-6-5-11-3-1-2-4-12(11)7-13/h1-7H,8-9H2,(H,18,19)(H,20,21)
InChIKeyRPWNEIIBNMUHAO-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.55
Rot. Bonds5

About 3-cyano-3-naphthalen-2-ylpentanedioic acid

3-cyano-3-naphthalen-2-ylpentanedioic acid (PubChem CID 18333565) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-cyano-3-naphthalen-2-ylpentanedioic acid.

Molecular Properties

Compound Name3-cyano-3-naphthalen-2-ylpentanedioic acid
PubChem CID18333565
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-cyano-3-naphthalen-2-ylpentanedioic acid
SMILESN#CC(CC(=O)O)(CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C16H13NO4/c17-10-16(8-14(18)19,9-15(20)21)13-6-5-11-3-1-2-4-12(11)7-13/h1-7H,8-9H2,(H,18,19)(H,20,21)
InChIKeyRPWNEIIBNMUHAO-UHFFFAOYSA-N
XLogP2.55
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-3-naphthalen-2-ylbutanoic acid
CID 65236663
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
carbonic acid;naphthalene
CID 23113462
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527
trinaphthalen-2-ylmethanol
CID 10573628
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
2-(trinaphthalen-2-ylmethyl)naphthalene
CID 101401266
naphthalene-2-carboxylic acid
CID 175967775
2-methyl-2-naphthalen-2-yl-3-phenylpropanoyl chloride
CID 117048269
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
1,1,4,4-tetranaphthalen-2-ylbutane-1,2,3,4-tetrol
CID 23002857
2-(dimethylamino)-2-naphthalen-2-ylpropanoic acid
CID 43803122

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-naphthalen-2-ylpentanedioic acid?
The IUPAC name of 3-cyano-3-naphthalen-2-ylpentanedioic acid (CID 18333565) is 3-cyano-3-naphthalen-2-ylpentanedioic acid.
What is the SMILES notation for 3-cyano-3-naphthalen-2-ylpentanedioic acid?
The canonical SMILES for 3-cyano-3-naphthalen-2-ylpentanedioic acid is N#CC(CC(=O)O)(CC(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 3-cyano-3-naphthalen-2-ylpentanedioic acid?
The InChIKey is RPWNEIIBNMUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c17-10-16(8-14(18)19,9-15(20)21)13-6-5-11-3-1-2-4-12(11)7-13/h1-7H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 3-cyano-3-naphthalen-2-ylpentanedioic acid?
3-cyano-3-naphthalen-2-ylpentanedioic acid has a molecular weight of 283.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-naphthalen-2-ylpentanedioic acid is sourced from PubChem (CID 18333565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).