4-(2-chlorohydrazinyl)-2-methylbenzonitrile

C8H8ClN3 — CID 22118357

IUPAC4-(2-chlorohydrazinyl)-2-methylbenzonitrile
SMILESCc1cc(NNCl)ccc1C#N
InChIInChI=1S/C8H8ClN3/c1-6-4-8(11-12-9)3-2-7(6)5-10/h2-4,11-12H,1H3
InChIKeySIDVDCIUGGDYTN-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.94
Rot. Bonds2

About 4-(2-chlorohydrazinyl)-2-methylbenzonitrile

4-(2-chlorohydrazinyl)-2-methylbenzonitrile (PubChem CID 22118357) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 4-(2-chlorohydrazinyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-chlorohydrazinyl)-2-methylbenzonitrile
PubChem CID22118357
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name4-(2-chlorohydrazinyl)-2-methylbenzonitrile
SMILESCc1cc(NNCl)ccc1C#N
InChIInChI=1S/C8H8ClN3/c1-6-4-8(11-12-9)3-2-7(6)5-10/h2-4,11-12H,1H3
InChIKeySIDVDCIUGGDYTN-UHFFFAOYSA-N
XLogP1.94
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
4-(4-chloroanilino)-2-methylbenzonitrile
CID 81277228
2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
CID 81278130
4-(3-ethylpentan-2-ylamino)-2-methylbenzonitrile
CID 81279555
O-methyl N-(4-cyano-3-methylphenyl)carbamothioate
CID 145054774
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
2-methyl-4-[(2-methylcyclopropyl)amino]benzonitrile
CID 81278621
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
CID 81277441
2-methyl-4-(piperidin-1-ylamino)benzonitrile
CID 83016142
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
CID 163827776
CID 163827776

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorohydrazinyl)-2-methylbenzonitrile?
The IUPAC name of 4-(2-chlorohydrazinyl)-2-methylbenzonitrile (CID 22118357) is 4-(2-chlorohydrazinyl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-chlorohydrazinyl)-2-methylbenzonitrile?
The canonical SMILES for 4-(2-chlorohydrazinyl)-2-methylbenzonitrile is Cc1cc(NNCl)ccc1C#N.
What is the InChIKey of 4-(2-chlorohydrazinyl)-2-methylbenzonitrile?
The InChIKey is SIDVDCIUGGDYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-6-4-8(11-12-9)3-2-7(6)5-10/h2-4,11-12H,1H3.
What are the key properties of 4-(2-chlorohydrazinyl)-2-methylbenzonitrile?
4-(2-chlorohydrazinyl)-2-methylbenzonitrile has a molecular weight of 181.63 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorohydrazinyl)-2-methylbenzonitrile is sourced from PubChem (CID 22118357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).