2-(5-hydroxypentylamino)-4-nitrobenzoic acid

C12H16N2O5 — CID 107317971

IUPAC2-(5-hydroxypentylamino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCCCCCO
InChIInChI=1S/C12H16N2O5/c15-7-3-1-2-6-13-11-8-9(14(18)19)4-5-10(11)12(16)17/h4-5,8,13,15H,1-3,6-7H2,(H,16,17)
InChIKeyFYOCRVPHHXLKEX-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.87
Rot. Bonds8

About 2-(5-hydroxypentylamino)-4-nitrobenzoic acid

2-(5-hydroxypentylamino)-4-nitrobenzoic acid (PubChem CID 107317971) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(5-hydroxypentylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(5-hydroxypentylamino)-4-nitrobenzoic acid
PubChem CID107317971
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(5-hydroxypentylamino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCCCCCO
InChIInChI=1S/C12H16N2O5/c15-7-3-1-2-6-13-11-8-9(14(18)19)4-5-10(11)12(16)17/h4-5,8,13,15H,1-3,6-7H2,(H,16,17)
InChIKeyFYOCRVPHHXLKEX-UHFFFAOYSA-N
XLogP1.87
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
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

4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
5-[(6-nitroquinolin-2-yl)amino]pentan-1-ol
CID 107302495
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-(5-hydroxypentylamino)-4-nitrobenzoic acid (CID 107317971) is 2-(5-hydroxypentylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(5-hydroxypentylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(5-hydroxypentylamino)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NCCCCCO.
What is the InChIKey of 2-(5-hydroxypentylamino)-4-nitrobenzoic acid?
The InChIKey is FYOCRVPHHXLKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c15-7-3-1-2-6-13-11-8-9(14(18)19)4-5-10(11)12(16)17/h4-5,8,13,15H,1-3,6-7H2,(H,16,17).
What are the key properties of 2-(5-hydroxypentylamino)-4-nitrobenzoic acid?
2-(5-hydroxypentylamino)-4-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 107317971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).