2-methyl-5-nitrosobenzonitrile

C8H6N2O — CID 89161779

IUPAC2-methyl-5-nitrosobenzonitrile
SMILESCc1ccc(N=O)cc1C#N
InChIInChI=1S/C8H6N2O/c1-6-2-3-8(10-11)4-7(6)5-9/h2-4H,1H3
InChIKeyLXFSIPUDKDKCTH-UHFFFAOYSA-N
MW146.15 g/mol
LogP2.26
Rot. Bonds1

About 2-methyl-5-nitrosobenzonitrile

2-methyl-5-nitrosobenzonitrile (PubChem CID 89161779) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 2-methyl-5-nitrosobenzonitrile.

Molecular Properties

Compound Name2-methyl-5-nitrosobenzonitrile
PubChem CID89161779
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name2-methyl-5-nitrosobenzonitrile
SMILESCc1ccc(N=O)cc1C#N
InChIInChI=1S/C8H6N2O/c1-6-2-3-8(10-11)4-7(6)5-9/h2-4H,1H3
InChIKeyLXFSIPUDKDKCTH-UHFFFAOYSA-N
XLogP2.26
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitrosobenzonitrile?
The IUPAC name of 2-methyl-5-nitrosobenzonitrile (CID 89161779) is 2-methyl-5-nitrosobenzonitrile.
What is the SMILES notation for 2-methyl-5-nitrosobenzonitrile?
The canonical SMILES for 2-methyl-5-nitrosobenzonitrile is Cc1ccc(N=O)cc1C#N.
What is the InChIKey of 2-methyl-5-nitrosobenzonitrile?
The InChIKey is LXFSIPUDKDKCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c1-6-2-3-8(10-11)4-7(6)5-9/h2-4H,1H3.
What are the key properties of 2-methyl-5-nitrosobenzonitrile?
2-methyl-5-nitrosobenzonitrile has a molecular weight of 146.15 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitrosobenzonitrile is sourced from PubChem (CID 89161779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).