2,4-diamino-5-methoxybenzonitrile

C8H9N3O — CID 171011985

IUPAC2,4-diamino-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(N)cc1N
InChIInChI=1S/C8H9N3O/c1-12-8-2-5(4-9)6(10)3-7(8)11/h2-3H,10-11H2,1H3
InChIKeyCNKLDOGPUWIPPQ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.73
Rot. Bonds1

About 2,4-diamino-5-methoxybenzonitrile

2,4-diamino-5-methoxybenzonitrile (PubChem CID 171011985) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2,4-diamino-5-methoxybenzonitrile.

Molecular Properties

Compound Name2,4-diamino-5-methoxybenzonitrile
PubChem CID171011985
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2,4-diamino-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(N)cc1N
InChIInChI=1S/C8H9N3O/c1-12-8-2-5(4-9)6(10)3-7(8)11/h2-3H,10-11H2,1H3
InChIKeyCNKLDOGPUWIPPQ-UHFFFAOYSA-N
XLogP0.73
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
CID 166710917
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2-amino-5-bromo-3-methoxybenzonitrile
CID 10846901
2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 22349664
2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine
CID 157172635
6-amino-2-methoxy-1-benzothiophene-5-carbonitrile
CID 131033940

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-methoxybenzonitrile?
The IUPAC name of 2,4-diamino-5-methoxybenzonitrile (CID 171011985) is 2,4-diamino-5-methoxybenzonitrile.
What is the SMILES notation for 2,4-diamino-5-methoxybenzonitrile?
The canonical SMILES for 2,4-diamino-5-methoxybenzonitrile is COc1cc(C#N)c(N)cc1N.
What is the InChIKey of 2,4-diamino-5-methoxybenzonitrile?
The InChIKey is CNKLDOGPUWIPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-12-8-2-5(4-9)6(10)3-7(8)11/h2-3H,10-11H2,1H3.
What are the key properties of 2,4-diamino-5-methoxybenzonitrile?
2,4-diamino-5-methoxybenzonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-methoxybenzonitrile is sourced from PubChem (CID 171011985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).