3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid

C11H11NO4 — CID 170824026

IUPAC3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1c(C#N)cccc1C(O)C(O)C(=O)O
InChIInChI=1S/C11H11NO4/c1-6-7(5-12)3-2-4-8(6)9(13)10(14)11(15)16/h2-4,9-10,13-14H,1H3,(H,15,16)
InChIKeyYLRDKVKZCTVOGS-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.35
Rot. Bonds3

About 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid

3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824026) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824026
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1c(C#N)cccc1C(O)C(O)C(=O)O
InChIInChI=1S/C11H11NO4/c1-6-7(5-12)3-2-4-8(6)9(13)10(14)11(15)16/h2-4,9-10,13-14H,1H3,(H,15,16)
InChIKeyYLRDKVKZCTVOGS-UHFFFAOYSA-N
XLogP0.35
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170824004
2,3-dihydroxy-3-(2-methyl-3-pyridinyl)propanoic acid
CID 170823469
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
CID 155380153
9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834232
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid
CID 135740742
2-[2-(1-bromo-2-oxopropyl)-3-cyanophenyl]-2-hydroxyacetic acid
CID 134656593
(2R)-2-amino-2-(2-chloro-3-cyanophenyl)acetic acid
CID 130701472

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid (CID 170824026) is 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid is Cc1c(C#N)cccc1C(O)C(O)C(=O)O.
What is the InChIKey of 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is YLRDKVKZCTVOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-7(5-12)3-2-4-8(6)9(13)10(14)11(15)16/h2-4,9-10,13-14H,1H3,(H,15,16).
What are the key properties of 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid?
3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).