6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one

C13H17NO3 — CID 171881450

IUPAC6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
SMILESNCCC(O)C(O)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C13H17NO3/c14-6-5-12(16)13(17)9-2-1-8-3-4-11(15)10(8)7-9/h1-2,7,12-13,16-17H,3-6,14H2
InChIKeyOKHZVICKXJJWPX-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.56
Rot. Bonds4

About 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one

6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one (PubChem CID 171881450) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
PubChem CID171881450
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
SMILESNCCC(O)C(O)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C13H17NO3/c14-6-5-12(16)13(17)9-2-1-8-3-4-11(15)10(8)7-9/h1-2,7,12-13,16-17H,3-6,14H2
InChIKeyOKHZVICKXJJWPX-UHFFFAOYSA-N
XLogP0.56
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)butanoic acid
CID 171878413
6-(difluoromethyl)-2,3-dihydroinden-1-one
CID 55275022
S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
CID 170822672
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
CID 171877869
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
5-[1,2-dihydroxy-3-(methylamino)propyl]-2,3-dihydroinden-1-one
CID 171858141
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile
CID 171870968
6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one
CID 171894531

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
The IUPAC name of 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one (CID 171881450) is 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one is NCCC(O)C(O)c1ccc2c(c1)C(=O)CC2.
What is the InChIKey of 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
The InChIKey is OKHZVICKXJJWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-6-5-12(16)13(17)9-2-1-8-3-4-11(15)10(8)7-9/h1-2,7,12-13,16-17H,3-6,14H2.
What are the key properties of 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one?
6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one has a molecular weight of 235.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 171881450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).