2-[amino(hydroxy)methyl]benzonitrile

C8H8N2O — CID 22991713

IUPAC2-[amino(hydroxy)methyl]benzonitrile
SMILESN#Cc1ccccc1C(N)O
InChIInChI=1S/C8H8N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,8,11H,10H2
InChIKeyBCEXSCDSRDNSIE-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.51
Rot. Bonds1

About 2-[amino(hydroxy)methyl]benzonitrile

2-[amino(hydroxy)methyl]benzonitrile (PubChem CID 22991713) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-[amino(hydroxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[amino(hydroxy)methyl]benzonitrile
PubChem CID22991713
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name2-[amino(hydroxy)methyl]benzonitrile
SMILESN#Cc1ccccc1C(N)O
InChIInChI=1S/C8H8N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,8,11H,10H2
InChIKeyBCEXSCDSRDNSIE-UHFFFAOYSA-N
XLogP0.51
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
CID 171261638
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1-aminoprop-2-enyl]benzonitrile
CID 131090476
2-(1-hydroxyprop-2-enyl)benzonitrile
CID 86092057
2-[amino(phenyl)methyl]benzonitrile;hydrochloride
CID 172834472
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
2-(difluoromethyl)benzonitrile
CID 57421356
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657

Frequently Asked Questions

What is the IUPAC name of 2-[amino(hydroxy)methyl]benzonitrile?
The IUPAC name of 2-[amino(hydroxy)methyl]benzonitrile (CID 22991713) is 2-[amino(hydroxy)methyl]benzonitrile.
What is the SMILES notation for 2-[amino(hydroxy)methyl]benzonitrile?
The canonical SMILES for 2-[amino(hydroxy)methyl]benzonitrile is N#Cc1ccccc1C(N)O.
What is the InChIKey of 2-[amino(hydroxy)methyl]benzonitrile?
The InChIKey is BCEXSCDSRDNSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,8,11H,10H2.
What are the key properties of 2-[amino(hydroxy)methyl]benzonitrile?
2-[amino(hydroxy)methyl]benzonitrile has a molecular weight of 148.16 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(hydroxy)methyl]benzonitrile is sourced from PubChem (CID 22991713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).