4-amino-3-hydroxy-5-methylbenzonitrile

C8H8N2O — CID 131500195

IUPAC4-amino-3-hydroxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(O)c1N
InChIInChI=1S/C8H8N2O/c1-5-2-6(4-9)3-7(11)8(5)10/h2-3,11H,10H2,1H3
InChIKeyIPNSEDDNVJYLRZ-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.15
Rot. Bonds

About 4-amino-3-hydroxy-5-methylbenzonitrile

4-amino-3-hydroxy-5-methylbenzonitrile (PubChem CID 131500195) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-amino-3-hydroxy-5-methylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-hydroxy-5-methylbenzonitrile
PubChem CID131500195
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name4-amino-3-hydroxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(O)c1N
InChIInChI=1S/C8H8N2O/c1-5-2-6(4-9)3-7(11)8(5)10/h2-3,11H,10H2,1H3
InChIKeyIPNSEDDNVJYLRZ-UHFFFAOYSA-N
XLogP1.15
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
2-amino-5-cyano-3-methylbenzamide
CID 25156711
2-amino-N-tert-butyl-5-cyano-3-methylbenzamide
CID 25156716
hexyl 2-amino-5-cyano-3-methylbenzoate
CID 86720219
4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
CID 69466609
3,5-diamino-4-hydroxybenzonitrile
CID 121474242
4-amino-3-methylbenzonitrile
CID 7010316
4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
CID 53496781
4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile
CID 174345261
4-hydrazinyl-3,5-dimethylbenzonitrile;hydrochloride
CID 67376397
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate
CID 176920020

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxy-5-methylbenzonitrile?
The IUPAC name of 4-amino-3-hydroxy-5-methylbenzonitrile (CID 131500195) is 4-amino-3-hydroxy-5-methylbenzonitrile.
What is the SMILES notation for 4-amino-3-hydroxy-5-methylbenzonitrile?
The canonical SMILES for 4-amino-3-hydroxy-5-methylbenzonitrile is Cc1cc(C#N)cc(O)c1N.
What is the InChIKey of 4-amino-3-hydroxy-5-methylbenzonitrile?
The InChIKey is IPNSEDDNVJYLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-5-2-6(4-9)3-7(11)8(5)10/h2-3,11H,10H2,1H3.
What are the key properties of 4-amino-3-hydroxy-5-methylbenzonitrile?
4-amino-3-hydroxy-5-methylbenzonitrile has a molecular weight of 148.16 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxy-5-methylbenzonitrile is sourced from PubChem (CID 131500195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).