4-(butan-2-ylamino)-3-nitrobenzoic acid

C11H14N2O4 — CID 11528819

IUPAC4-(butan-2-ylamino)-3-nitrobenzoic acid
SMILESCCC(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-7(2)12-9-5-4-8(11(14)15)6-10(9)13(16)17/h4-7,12H,3H2,1-2H3,(H,14,15)
InChIKeyDQBNOZHZXARJLB-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.50
Rot. Bonds5

About 4-(butan-2-ylamino)-3-nitrobenzoic acid

4-(butan-2-ylamino)-3-nitrobenzoic acid (PubChem CID 11528819) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(butan-2-ylamino)-3-nitrobenzoic acid
PubChem CID11528819
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(butan-2-ylamino)-3-nitrobenzoic acid
SMILESCCC(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-7(2)12-9-5-4-8(11(14)15)6-10(9)13(16)17/h4-7,12H,3H2,1-2H3,(H,14,15)
InChIKeyDQBNOZHZXARJLB-UHFFFAOYSA-N
XLogP2.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.50
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 4-(butan-2-ylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(butan-2-ylamino)-3-nitrobenzoic acid (CID 11528819) is 4-(butan-2-ylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(butan-2-ylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(butan-2-ylamino)-3-nitrobenzoic acid is CCC(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(butan-2-ylamino)-3-nitrobenzoic acid?
The InChIKey is DQBNOZHZXARJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-7(2)12-9-5-4-8(11(14)15)6-10(9)13(16)17/h4-7,12H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-(butan-2-ylamino)-3-nitrobenzoic acid?
4-(butan-2-ylamino)-3-nitrobenzoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 11528819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).