3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile

C12H14N2O3 — CID 170828722

IUPAC3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C(O)C(O)CN)c1
InChIInChI=1S/C12H14N2O3/c13-5-4-10(15)8-2-1-3-9(6-8)12(17)11(16)7-14/h1-3,6,11-12,16-17H,4,7,14H2
InChIKeyCNVLKYZKFASKCX-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.14
Rot. Bonds5

About 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile

3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile (PubChem CID 170828722) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile
PubChem CID170828722
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C(O)C(O)CN)c1
InChIInChI=1S/C12H14N2O3/c13-5-4-10(15)8-2-1-3-9(6-8)12(17)11(16)7-14/h1-3,6,11-12,16-17H,4,7,14H2
InChIKeyCNVLKYZKFASKCX-UHFFFAOYSA-N
XLogP0.14
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
CID 171874793
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-amino-1-(3-isocyanatophenyl)propane-1,2-diol
CID 170828162
CID 88763605
CID 88763605
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
CID 171874423
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile
CID 115527588
3-[3-(2-cyanoacetyl)phenyl]prop-2-enamide
CID 169482369
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile (CID 170828722) is 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile is N#CCC(=O)c1cccc(C(O)C(O)CN)c1.
What is the InChIKey of 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile?
The InChIKey is CNVLKYZKFASKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-5-4-10(15)8-2-1-3-9(6-8)12(17)11(16)7-14/h1-3,6,11-12,16-17H,4,7,14H2.
What are the key properties of 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile?
3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile has a molecular weight of 234.25 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 170828722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).