3-nitro-4-(pentan-3-ylamino)benzoic acid

C12H16N2O4 — CID 11514348

IUPAC3-nitro-4-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-9(4-2)13-10-6-5-8(12(15)16)7-11(10)14(17)18/h5-7,9,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyPOAMAAURYZLIOI-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.89
Rot. Bonds6

About 3-nitro-4-(pentan-3-ylamino)benzoic acid

3-nitro-4-(pentan-3-ylamino)benzoic acid (PubChem CID 11514348) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-nitro-4-(pentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(pentan-3-ylamino)benzoic acid
PubChem CID11514348
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-nitro-4-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-9(4-2)13-10-6-5-8(12(15)16)7-11(10)14(17)18/h5-7,9,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyPOAMAAURYZLIOI-UHFFFAOYSA-N
XLogP2.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.89
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-(pentan-3-ylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(pentan-3-ylamino)benzoic acid (CID 11514348) is 3-nitro-4-(pentan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(pentan-3-ylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(pentan-3-ylamino)benzoic acid is CCC(CC)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(pentan-3-ylamino)benzoic acid?
The InChIKey is POAMAAURYZLIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9(4-2)13-10-6-5-8(12(15)16)7-11(10)14(17)18/h5-7,9,13H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-nitro-4-(pentan-3-ylamino)benzoic acid?
3-nitro-4-(pentan-3-ylamino)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(pentan-3-ylamino)benzoic acid is sourced from PubChem (CID 11514348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).