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

C16H16N2O4 — CID 155290351

IUPAC4-nitro-3-(4-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1ccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-10(2)11-3-6-13(7-4-11)17-14-9-12(16(19)20)5-8-15(14)18(21)22/h3-10,17H,1-2H3,(H,19,20)
InChIKeyTWDFYVBIYAGRSG-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.16
Rot. Bonds5

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

4-nitro-3-(4-propan-2-ylanilino)benzoic acid (PubChem CID 155290351) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-nitro-3-(4-propan-2-ylanilino)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(4-propan-2-ylanilino)benzoic acid
PubChem CID155290351
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-nitro-3-(4-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1ccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-10(2)11-3-6-13(7-4-11)17-14-9-12(16(19)20)5-8-15(14)18(21)22/h3-10,17H,1-2H3,(H,19,20)
InChIKeyTWDFYVBIYAGRSG-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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Related Compounds

3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 82770381
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
CID 107607022
4-anilino-3-nitrobenzoic acid
CID 3824366

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(4-propan-2-ylanilino)benzoic acid?
The IUPAC name of 4-nitro-3-(4-propan-2-ylanilino)benzoic acid (CID 155290351) is 4-nitro-3-(4-propan-2-ylanilino)benzoic acid.
What is the SMILES notation for 4-nitro-3-(4-propan-2-ylanilino)benzoic acid?
The canonical SMILES for 4-nitro-3-(4-propan-2-ylanilino)benzoic acid is CC(C)c1ccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-3-(4-propan-2-ylanilino)benzoic acid?
The InChIKey is TWDFYVBIYAGRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10(2)11-3-6-13(7-4-11)17-14-9-12(16(19)20)5-8-15(14)18(21)22/h3-10,17H,1-2H3,(H,19,20).
What are the key properties of 4-nitro-3-(4-propan-2-ylanilino)benzoic acid?
4-nitro-3-(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 4-nitro-3-(4-propan-2-ylanilino)benzoic acid is sourced from PubChem (CID 155290351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).