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

C12H16N2O5 — CID 104762134

IUPAC5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H16N2O5/c1-8(2)19-6-5-13-11-4-3-9(14(17)18)7-10(11)12(15)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16)
InChIKeyCZKDJOGURROVTQ-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.13
Rot. Bonds7

About 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid

5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid (PubChem CID 104762134) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
PubChem CID104762134
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H16N2O5/c1-8(2)19-6-5-13-11-4-3-9(14(17)18)7-10(11)12(15)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16)
InChIKeyCZKDJOGURROVTQ-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'}

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Related Compounds

5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762165

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid (CID 104762134) is 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid is CC(C)OCCNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid?
The InChIKey is CZKDJOGURROVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(2)19-6-5-13-11-4-3-9(14(17)18)7-10(11)12(15)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid?
5-nitro-2-(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 5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid is sourced from PubChem (CID 104762134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).