2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid

C22H17N3O4 — CID 67804335

IUPAC2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid
SMILESCc1ccc(C(=O)O)c(NCc2ccc(-c3ccccc3C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O4/c1-14-6-11-19(22(26)27)20(21(14)25(28)29)24-13-15-7-9-16(10-8-15)18-5-3-2-4-17(18)12-23/h2-11,24H,13H2,1H3,(H,26,27)
InChIKeyZTMOHGIWSLHLSH-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.75
Rot. Bonds6

About 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid

2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid (PubChem CID 67804335) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid
PubChem CID67804335
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid
SMILESCc1ccc(C(=O)O)c(NCc2ccc(-c3ccccc3C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O4/c1-14-6-11-19(22(26)27)20(21(14)25(28)29)24-13-15-7-9-16(10-8-15)18-5-3-2-4-17(18)12-23/h2-11,24H,13H2,1H3,(H,26,27)
InChIKeyZTMOHGIWSLHLSH-UHFFFAOYSA-N
XLogP4.75
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid?
The IUPAC name of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid (CID 67804335) is 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid?
The canonical SMILES for 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid is Cc1ccc(C(=O)O)c(NCc2ccc(-c3ccccc3C#N)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid?
The InChIKey is ZTMOHGIWSLHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-14-6-11-19(22(26)27)20(21(14)25(28)29)24-13-15-7-9-16(10-8-15)18-5-3-2-4-17(18)12-23/h2-11,24H,13H2,1H3,(H,26,27).
What are the key properties of 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid?
2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid has a molecular weight of 387.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 67804335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).