4-anilino-2,6-dimethyl-3-nitrobenzonitrile

C15H13N3O2 — CID 173209985

IUPAC4-anilino-2,6-dimethyl-3-nitrobenzonitrile
SMILESCc1cc(Nc2ccccc2)c([N+](=O)[O-])c(C)c1C#N
InChIInChI=1S/C15H13N3O2/c1-10-8-14(17-12-6-4-3-5-7-12)15(18(19)20)11(2)13(10)9-16/h3-8,17H,1-2H3
InChIKeyHMJKGPYLKPNBOS-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.83
Rot. Bonds3

About 4-anilino-2,6-dimethyl-3-nitrobenzonitrile

4-anilino-2,6-dimethyl-3-nitrobenzonitrile (PubChem CID 173209985) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-anilino-2,6-dimethyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-anilino-2,6-dimethyl-3-nitrobenzonitrile
PubChem CID173209985
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-anilino-2,6-dimethyl-3-nitrobenzonitrile
SMILESCc1cc(Nc2ccccc2)c([N+](=O)[O-])c(C)c1C#N
InChIInChI=1S/C15H13N3O2/c1-10-8-14(17-12-6-4-3-5-7-12)15(18(19)20)11(2)13(10)9-16/h3-8,17H,1-2H3
InChIKeyHMJKGPYLKPNBOS-UHFFFAOYSA-N
XLogP3.83
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-anilino-2,6-dimethyl-3-nitrobenzonitrile?
The IUPAC name of 4-anilino-2,6-dimethyl-3-nitrobenzonitrile (CID 173209985) is 4-anilino-2,6-dimethyl-3-nitrobenzonitrile.
What is the SMILES notation for 4-anilino-2,6-dimethyl-3-nitrobenzonitrile?
The canonical SMILES for 4-anilino-2,6-dimethyl-3-nitrobenzonitrile is Cc1cc(Nc2ccccc2)c([N+](=O)[O-])c(C)c1C#N.
What is the InChIKey of 4-anilino-2,6-dimethyl-3-nitrobenzonitrile?
The InChIKey is HMJKGPYLKPNBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-8-14(17-12-6-4-3-5-7-12)15(18(19)20)11(2)13(10)9-16/h3-8,17H,1-2H3.
What are the key properties of 4-anilino-2,6-dimethyl-3-nitrobenzonitrile?
4-anilino-2,6-dimethyl-3-nitrobenzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2,6-dimethyl-3-nitrobenzonitrile is sourced from PubChem (CID 173209985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).