4-(4-methoxy-2-nitrosoanilino)benzonitrile

C14H11N3O2 — CID 91108712

IUPAC4-(4-methoxy-2-nitrosoanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)cc2)c(N=O)c1
InChIInChI=1S/C14H11N3O2/c1-19-12-6-7-13(14(8-12)17-18)16-11-4-2-10(9-15)3-5-11/h2-8,16H,1H3
InChIKeyMNXXUIKQVUNUCM-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.71
Rot. Bonds4

About 4-(4-methoxy-2-nitrosoanilino)benzonitrile

4-(4-methoxy-2-nitrosoanilino)benzonitrile (PubChem CID 91108712) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrosoanilino)benzonitrile.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrosoanilino)benzonitrile
PubChem CID91108712
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-(4-methoxy-2-nitrosoanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)cc2)c(N=O)c1
InChIInChI=1S/C14H11N3O2/c1-19-12-6-7-13(14(8-12)17-18)16-11-4-2-10(9-15)3-5-11/h2-8,16H,1H3
InChIKeyMNXXUIKQVUNUCM-UHFFFAOYSA-N
XLogP3.71
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-nitrosoaniline
CID 154665125
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-(4-methoxy-2-methylanilino)-3-methylbenzonitrile
CID 55129912
4-methoxy(13C)benzonitrile
CID 175991125
3-chloro-4-(2-chloro-5-methoxyanilino)benzonitrile
CID 55194800
5-(4-cyanoanilino)-N-(2,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 109200223
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
3-chloro-4-(3-methoxyanilino)benzonitrile
CID 55179677
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
5-(4-cyanoanilino)-N-(2,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109293927
4-(2,4-dimethylanilino)benzonitrile
CID 29269980
2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
CID 139794718

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitrosoanilino)benzonitrile?
The IUPAC name of 4-(4-methoxy-2-nitrosoanilino)benzonitrile (CID 91108712) is 4-(4-methoxy-2-nitrosoanilino)benzonitrile.
What is the SMILES notation for 4-(4-methoxy-2-nitrosoanilino)benzonitrile?
The canonical SMILES for 4-(4-methoxy-2-nitrosoanilino)benzonitrile is COc1ccc(Nc2ccc(C#N)cc2)c(N=O)c1.
What is the InChIKey of 4-(4-methoxy-2-nitrosoanilino)benzonitrile?
The InChIKey is MNXXUIKQVUNUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-19-12-6-7-13(14(8-12)17-18)16-11-4-2-10(9-15)3-5-11/h2-8,16H,1H3.
What are the key properties of 4-(4-methoxy-2-nitrosoanilino)benzonitrile?
4-(4-methoxy-2-nitrosoanilino)benzonitrile has a molecular weight of 253.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitrosoanilino)benzonitrile is sourced from PubChem (CID 91108712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).