5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid

C15H13NO4 — CID 171901935

IUPAC5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
SMILESN#CCC(O)C(O)c1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C15H13NO4/c16-8-7-13(17)14(18)11-5-1-4-10-9(11)3-2-6-12(10)15(19)20/h1-6,13-14,17-18H,7H2,(H,19,20)
InChIKeyLRHAOFYEZBBKDK-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.85
Rot. Bonds4

About 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid

5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid (PubChem CID 171901935) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
PubChem CID171901935
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
SMILESN#CCC(O)C(O)c1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C15H13NO4/c16-8-7-13(17)14(18)11-5-1-4-10-9(11)3-2-6-12(10)15(19)20/h1-6,13-14,17-18H,7H2,(H,19,20)
InChIKeyLRHAOFYEZBBKDK-UHFFFAOYSA-N
XLogP1.85
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
5-(dihydroxymethyl)naphthalene-1-carboxylic acid
CID 166764959
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
CID 171870836
4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile
CID 171901902
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid?
The IUPAC name of 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid (CID 171901935) is 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid is N#CCC(O)C(O)c1cccc2c(C(=O)O)cccc12.
What is the InChIKey of 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid?
The InChIKey is LRHAOFYEZBBKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c16-8-7-13(17)14(18)11-5-1-4-10-9(11)3-2-6-12(10)15(19)20/h1-6,13-14,17-18H,7H2,(H,19,20).
What are the key properties of 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid?
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 171901935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).