2-(cyanomethylamino)-5-methoxybenzonitrile

C10H9N3O — CID 86711312

IUPAC2-(cyanomethylamino)-5-methoxybenzonitrile
SMILESCOc1ccc(NCC#N)c(C#N)c1
InChIInChI=1S/C10H9N3O/c1-14-9-2-3-10(13-5-4-11)8(6-9)7-12/h2-3,6,13H,5H2,1H3
InChIKeyISRXXOWCMYVPQX-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.50
Rot. Bonds3

About 2-(cyanomethylamino)-5-methoxybenzonitrile

2-(cyanomethylamino)-5-methoxybenzonitrile (PubChem CID 86711312) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(cyanomethylamino)-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-(cyanomethylamino)-5-methoxybenzonitrile
PubChem CID86711312
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2-(cyanomethylamino)-5-methoxybenzonitrile
SMILESCOc1ccc(NCC#N)c(C#N)c1
InChIInChI=1S/C10H9N3O/c1-14-9-2-3-10(13-5-4-11)8(6-9)7-12/h2-3,6,13H,5H2,1H3
InChIKeyISRXXOWCMYVPQX-UHFFFAOYSA-N
XLogP1.50
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
2-(2,2-dimethylhydrazinyl)-4-methoxybenzonitrile
CID 83016723
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
CID 114384341
(2S)-N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760195
N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 133230069
2-ethynyl-5-methoxybenzonitrile
CID 166529929
2-(2-cyano-4-fluoroanilino)-4-methoxybenzonitrile
CID 82016657
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylamino)-5-methoxybenzonitrile?
The IUPAC name of 2-(cyanomethylamino)-5-methoxybenzonitrile (CID 86711312) is 2-(cyanomethylamino)-5-methoxybenzonitrile.
What is the SMILES notation for 2-(cyanomethylamino)-5-methoxybenzonitrile?
The canonical SMILES for 2-(cyanomethylamino)-5-methoxybenzonitrile is COc1ccc(NCC#N)c(C#N)c1.
What is the InChIKey of 2-(cyanomethylamino)-5-methoxybenzonitrile?
The InChIKey is ISRXXOWCMYVPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-14-9-2-3-10(13-5-4-11)8(6-9)7-12/h2-3,6,13H,5H2,1H3.
What are the key properties of 2-(cyanomethylamino)-5-methoxybenzonitrile?
2-(cyanomethylamino)-5-methoxybenzonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylamino)-5-methoxybenzonitrile is sourced from PubChem (CID 86711312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).