3-amino-2-methylphenol;formazan

C9H17N9O — CID 157254660

IUPAC3-amino-2-methylphenol;formazan
SMILESCc1c(N)cccc1O.[H]/N=N/C=NN.[H]/N=N/C=NN
InChIInChI=1S/C7H9NO.2CH4N4/c1-5-6(8)3-2-4-7(5)9;2*2-4-1-5-3/h2-4,9H,8H2,1H3;2*1-2H,3H2/b;2*4-2+,5-1?
InChIKeyAWTCPFOORVODRL-KIYSNALSSA-N
MW267.30 g/mol
LogP1.12
Rot. Bonds2

About 3-amino-2-methylphenol;formazan

3-amino-2-methylphenol;formazan (PubChem CID 157254660) has the molecular formula C9H17N9O and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-amino-2-methylphenol;formazan.

Molecular Properties

Compound Name3-amino-2-methylphenol;formazan
PubChem CID157254660
Molecular FormulaC9H17N9O
Molecular Weight267.30 g/mol
Exact Mass267.16
IUPAC Name3-amino-2-methylphenol;formazan
SMILESCc1c(N)cccc1O.[H]/N=N/C=NN.[H]/N=N/C=NN
InChIInChI=1S/C7H9NO.2CH4N4/c1-5-6(8)3-2-4-7(5)9;2*2-4-1-5-3/h2-4,9H,8H2,1H3;2*1-2H,3H2/b;2*4-2+,5-1?
InChIKeyAWTCPFOORVODRL-KIYSNALSSA-N
XLogP1.12
TPSA195.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.30
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Amino-2-methylphenol
CID 17818
3-Amino-p-cresol
CID 17820
2-Amino-o-cresol
CID 104448
3-Amino-2,6-dimethylphenol
CID 81477
3-Amino-2-(trifluoromethyl)phenol
CID 15919096
5-Amino-2-ethylphenol
CID 21895807
3-Amino-6-fluoro-2-methylphenol
CID 118112132
3-Amino-2-[(dimethylamino)methyl]phenol
CID 771531
Cambridge id 5106721
CID 2827444
Aminobenzyl phenol
CID 15728681
3-Amino-2-ethylphenol
CID 17805825
3-Amino-2-tert-butylphenol
CID 17893126

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylphenol;formazan?
The IUPAC name of 3-amino-2-methylphenol;formazan (CID 157254660) is 3-amino-2-methylphenol;formazan.
What is the SMILES notation for 3-amino-2-methylphenol;formazan?
The canonical SMILES for 3-amino-2-methylphenol;formazan is Cc1c(N)cccc1O.[H]/N=N/C=NN.[H]/N=N/C=NN.
What is the InChIKey of 3-amino-2-methylphenol;formazan?
The InChIKey is AWTCPFOORVODRL-KIYSNALSSA-N. The full InChI is InChI=1S/C7H9NO.2CH4N4/c1-5-6(8)3-2-4-7(5)9;2*2-4-1-5-3/h2-4,9H,8H2,1H3;2*1-2H,3H2/b;2*4-2+,5-1?.
What are the key properties of 3-amino-2-methylphenol;formazan?
3-amino-2-methylphenol;formazan has a molecular weight of 267.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylphenol;formazan is sourced from PubChem (CID 157254660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).