2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid

C12H16N2O5 — CID 104762165

IUPAC2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-8(2)19-6-5-13-9-3-4-10(12(15)16)11(7-9)14(17)18/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16)
InChIKeyMFAVMTBUFMIRNH-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.13
Rot. Bonds7

About 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid

2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid (PubChem CID 104762165) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
PubChem CID104762165
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-8(2)19-6-5-13-9-3-4-10(12(15)16)11(7-9)14(17)18/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16)
InChIKeyMFAVMTBUFMIRNH-UHFFFAOYSA-N
XLogP2.13
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 106277999
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
CID 114417613
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid?
The IUPAC name of 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid (CID 104762165) is 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid.
What is the SMILES notation for 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid?
The canonical SMILES for 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid is CC(C)OCCNc1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid?
The InChIKey is MFAVMTBUFMIRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(2)19-6-5-13-9-3-4-10(12(15)16)11(7-9)14(17)18/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid?
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid is sourced from PubChem (CID 104762165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).