3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile

C13H10N4O — CID 170189550

IUPAC3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile
SMILESCc1cc(C#N)cc(Nc2cc(N=O)ccn2)c1
InChIInChI=1S/C13H10N4O/c1-9-4-10(8-14)6-12(5-9)16-13-7-11(17-18)2-3-15-13/h2-7H,1H3,(H,15,16)
InChIKeyNEEGYAQSYWJNEZ-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.40
Rot. Bonds3

About 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile

3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile (PubChem CID 170189550) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile
PubChem CID170189550
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile
SMILESCc1cc(C#N)cc(Nc2cc(N=O)ccn2)c1
InChIInChI=1S/C13H10N4O/c1-9-4-10(8-14)6-12(5-9)16-13-7-11(17-18)2-3-15-13/h2-7H,1H3,(H,15,16)
InChIKeyNEEGYAQSYWJNEZ-UHFFFAOYSA-N
XLogP3.40
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile?
The IUPAC name of 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile (CID 170189550) is 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile?
The canonical SMILES for 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile is Cc1cc(C#N)cc(Nc2cc(N=O)ccn2)c1.
What is the InChIKey of 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile?
The InChIKey is NEEGYAQSYWJNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c1-9-4-10(8-14)6-12(5-9)16-13-7-11(17-18)2-3-15-13/h2-7H,1H3,(H,15,16).
What are the key properties of 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile?
3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile has a molecular weight of 238.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-nitroso-2-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 170189550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).