4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid

C14H20N2O4 — CID 83144511

IUPAC4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
SMILESCC(CNc1cc([N+](=O)[O-])ccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-9(14(2,3)4)8-15-12-7-10(16(19)20)5-6-11(12)13(17)18/h5-7,9,15H,8H2,1-4H3,(H,17,18)
InChIKeyZFKFABZSZYPUFE-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.39
Rot. Bonds5

About 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid

4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid (PubChem CID 83144511) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
PubChem CID83144511
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
SMILESCC(CNc1cc([N+](=O)[O-])ccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20N2O4/c1-9(14(2,3)4)8-15-12-7-10(16(19)20)5-6-11(12)13(17)18/h5-7,9,15H,8H2,1-4H3,(H,17,18)
InChIKeyZFKFABZSZYPUFE-UHFFFAOYSA-N
XLogP3.39
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.39
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

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2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
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2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
4-nitro-2-(2-phenylethylamino)benzoic acid
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CID 113313321

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid (CID 83144511) is 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid is CC(CNc1cc([N+](=O)[O-])ccc1C(=O)O)C(C)(C)C.
What is the InChIKey of 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid?
The InChIKey is ZFKFABZSZYPUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(14(2,3)4)8-15-12-7-10(16(19)20)5-6-11(12)13(17)18/h5-7,9,15H,8H2,1-4H3,(H,17,18).
What are the key properties of 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid?
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid is sourced from PubChem (CID 83144511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).