3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile

C11H14N2O4 — CID 170828703

IUPAC3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(O)C(O)CN)c1O
InChIInChI=1S/C11H14N2O4/c1-17-9-3-6(4-12)2-7(11(9)16)10(15)8(14)5-13/h2-3,8,10,14-16H,5,13H2,1H3
InChIKeyIOYTWKVHSSOAFY-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.37
Rot. Bonds4

About 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile

3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile (PubChem CID 170828703) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
PubChem CID170828703
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(O)C(O)CN)c1O
InChIInChI=1S/C11H14N2O4/c1-17-9-3-6(4-12)2-7(11(9)16)10(15)8(14)5-13/h2-3,8,10,14-16H,5,13H2,1H3
InChIKeyIOYTWKVHSSOAFY-UHFFFAOYSA-N
XLogP-0.37
TPSA119.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
9H-fluoren-9-ylmethyl N-[3-(5-cyano-2-hydroxy-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834855
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile (CID 170828703) is 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)cc(C(O)C(O)CN)c1O.
What is the InChIKey of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile?
The InChIKey is IOYTWKVHSSOAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-17-9-3-6(4-12)2-7(11(9)16)10(15)8(14)5-13/h2-3,8,10,14-16H,5,13H2,1H3.
What are the key properties of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile?
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile has a molecular weight of 238.24 g/mol, XLogP of -0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 170828703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).