3-methoxy-4-(nitrosomethyl)benzonitrile

C9H8N2O2 — CID 91455462

IUPAC3-methoxy-4-(nitrosomethyl)benzonitrile
SMILESCOc1cc(C#N)ccc1CN=O
InChIInChI=1S/C9H8N2O2/c1-13-9-4-7(5-10)2-3-8(9)6-11-12/h2-4H,6H2,1H3
InChIKeyZOTRJXWWHFLXJJ-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.83
Rot. Bonds3

About 3-methoxy-4-(nitrosomethyl)benzonitrile

3-methoxy-4-(nitrosomethyl)benzonitrile (PubChem CID 91455462) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-methoxy-4-(nitrosomethyl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(nitrosomethyl)benzonitrile
PubChem CID91455462
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-methoxy-4-(nitrosomethyl)benzonitrile
SMILESCOc1cc(C#N)ccc1CN=O
InChIInChI=1S/C9H8N2O2/c1-13-9-4-7(5-10)2-3-8(9)6-11-12/h2-4H,6H2,1H3
InChIKeyZOTRJXWWHFLXJJ-UHFFFAOYSA-N
XLogP1.83
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089
3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
CID 16659220
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(nitrosomethyl)benzonitrile?
The IUPAC name of 3-methoxy-4-(nitrosomethyl)benzonitrile (CID 91455462) is 3-methoxy-4-(nitrosomethyl)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(nitrosomethyl)benzonitrile?
The canonical SMILES for 3-methoxy-4-(nitrosomethyl)benzonitrile is COc1cc(C#N)ccc1CN=O.
What is the InChIKey of 3-methoxy-4-(nitrosomethyl)benzonitrile?
The InChIKey is ZOTRJXWWHFLXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9-4-7(5-10)2-3-8(9)6-11-12/h2-4H,6H2,1H3.
What are the key properties of 3-methoxy-4-(nitrosomethyl)benzonitrile?
3-methoxy-4-(nitrosomethyl)benzonitrile has a molecular weight of 176.17 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(nitrosomethyl)benzonitrile is sourced from PubChem (CID 91455462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).