3-nitro-4-(4-propan-2-ylanilino)benzoic acid

C16H16N2O4 — CID 15995050

IUPAC3-nitro-4-(4-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-10(2)11-3-6-13(7-4-11)17-14-8-5-12(16(19)20)9-15(14)18(21)22/h3-10,17H,1-2H3,(H,19,20)
InChIKeyLURQPROMVJIBBE-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.16
Rot. Bonds5

About 3-nitro-4-(4-propan-2-ylanilino)benzoic acid

3-nitro-4-(4-propan-2-ylanilino)benzoic acid (PubChem CID 15995050) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-nitro-4-(4-propan-2-ylanilino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(4-propan-2-ylanilino)benzoic acid
PubChem CID15995050
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-nitro-4-(4-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-10(2)11-3-6-13(7-4-11)17-14-8-5-12(16(19)20)9-15(14)18(21)22/h3-10,17H,1-2H3,(H,19,20)
InChIKeyLURQPROMVJIBBE-UHFFFAOYSA-N
XLogP4.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
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 3-nitro-4-(4-propan-2-ylanilino)benzoic acid?
The IUPAC name of 3-nitro-4-(4-propan-2-ylanilino)benzoic acid (CID 15995050) is 3-nitro-4-(4-propan-2-ylanilino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(4-propan-2-ylanilino)benzoic acid?
The canonical SMILES for 3-nitro-4-(4-propan-2-ylanilino)benzoic acid is CC(C)c1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-nitro-4-(4-propan-2-ylanilino)benzoic acid?
The InChIKey is LURQPROMVJIBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10(2)11-3-6-13(7-4-11)17-14-8-5-12(16(19)20)9-15(14)18(21)22/h3-10,17H,1-2H3,(H,19,20).
What are the key properties of 3-nitro-4-(4-propan-2-ylanilino)benzoic acid?
3-nitro-4-(4-propan-2-ylanilino)benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-propan-2-ylanilino)benzoic acid is sourced from PubChem (CID 15995050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).