6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile

C15H13N3O3 — CID 59218653

IUPAC6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile
SMILESCNc1c([N+](=O)[O-])ccc(-c2ccccc2OC)c1C#N
InChIInChI=1S/C15H13N3O3/c1-17-15-12(9-16)10(7-8-13(15)18(19)20)11-5-3-4-6-14(11)21-2/h3-8,17H,1-2H3
InChIKeyBLVBXJMZTCVXEX-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.18
Rot. Bonds4

About 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile

6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile (PubChem CID 59218653) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile
PubChem CID59218653
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile
SMILESCNc1c([N+](=O)[O-])ccc(-c2ccccc2OC)c1C#N
InChIInChI=1S/C15H13N3O3/c1-17-15-12(9-16)10(7-8-13(15)18(19)20)11-5-3-4-6-14(11)21-2/h3-8,17H,1-2H3
InChIKeyBLVBXJMZTCVXEX-UHFFFAOYSA-N
XLogP3.18
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile
CID 59218668
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
2-fluoro-3-methoxy-N-methyl-6-nitroaniline
CID 66749284
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
2,3-diamino-6-(2-methoxyphenyl)benzonitrile
CID 25241803
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile
CID 23515039
2-ethynyl-3-(2-methoxyphenyl)benzonitrile
CID 87527012
4-methoxy-2-(2-methoxyphenyl)-5-nitrobenzoic acid
CID 19604448
2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene
CID 176548422
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
CID 160738129
CID 160738129

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile?
The IUPAC name of 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile (CID 59218653) is 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile?
The canonical SMILES for 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile is CNc1c([N+](=O)[O-])ccc(-c2ccccc2OC)c1C#N.
What is the InChIKey of 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile?
The InChIKey is BLVBXJMZTCVXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-17-15-12(9-16)10(7-8-13(15)18(19)20)11-5-3-4-6-14(11)21-2/h3-8,17H,1-2H3.
What are the key properties of 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile?
6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile has a molecular weight of 283.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 59218653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).