5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile

C9H10N2O2 — CID 117277708

IUPAC5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(CN)cc(C#N)c1O
InChIInChI=1S/C9H10N2O2/c1-13-8-3-6(4-10)2-7(5-11)9(8)12/h2-3,12H,4,10H2,1H3
InChIKeyUJGTWWVUXGOEDP-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.73
Rot. Bonds2

About 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile

5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile (PubChem CID 117277708) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
PubChem CID117277708
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(CN)cc(C#N)c1O
InChIInChI=1S/C9H10N2O2/c1-13-8-3-6(4-10)2-7(5-11)9(8)12/h2-3,12H,4,10H2,1H3
InChIKeyUJGTWWVUXGOEDP-UHFFFAOYSA-N
XLogP0.73
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
2-amino-4-(aminomethyl)-6-methoxyphenol
CID 91902669
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile?
The IUPAC name of 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile (CID 117277708) is 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile.
What is the SMILES notation for 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile?
The canonical SMILES for 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile is COc1cc(CN)cc(C#N)c1O.
What is the InChIKey of 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile?
The InChIKey is UJGTWWVUXGOEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-13-8-3-6(4-10)2-7(5-11)9(8)12/h2-3,12H,4,10H2,1H3.
What are the key properties of 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile?
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile is sourced from PubChem (CID 117277708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).