3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile

C13H13NO3 — CID 171901161

IUPAC3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
SMILESN#CCC(O)C(O)c1cccc2c1CCC2=O
InChIInChI=1S/C13H13NO3/c14-7-6-12(16)13(17)10-3-1-2-9-8(10)4-5-11(9)15/h1-3,12-13,16-17H,4-6H2
InChIKeyKVRKELDHYSWCTJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.12
Rot. Bonds3

About 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile

3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile (PubChem CID 171901161) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
PubChem CID171901161
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
SMILESN#CCC(O)C(O)c1cccc2c1CCC2=O
InChIInChI=1S/C13H13NO3/c14-7-6-12(16)13(17)10-3-1-2-9-8(10)4-5-11(9)15/h1-3,12-13,16-17H,4-6H2
InChIKeyKVRKELDHYSWCTJ-UHFFFAOYSA-N
XLogP1.12
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171879660
2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid
CID 170824156
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 171864253
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile
CID 170799851
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
2-(1-oxo-2,3-dihydroinden-4-yl)propanamide
CID 57115120
4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile
CID 171901902
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile (CID 171901161) is 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile is N#CCC(O)C(O)c1cccc2c1CCC2=O.
What is the InChIKey of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile?
The InChIKey is KVRKELDHYSWCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-7-6-12(16)13(17)10-3-1-2-9-8(10)4-5-11(9)15/h1-3,12-13,16-17H,4-6H2.
What are the key properties of 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile?
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile is sourced from PubChem (CID 171901161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).