5-nitro-2-(pentylamino)benzoic acid

C12H16N2O4 — CID 29269659

IUPAC5-nitro-2-(pentylamino)benzoic acid
SMILESCCCCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-3-4-7-13-11-6-5-9(14(17)18)8-10(11)12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyZDXRRCNLDWUJME-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.90
Rot. Bonds7

About 5-nitro-2-(pentylamino)benzoic acid

5-nitro-2-(pentylamino)benzoic acid (PubChem CID 29269659) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-nitro-2-(pentylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(pentylamino)benzoic acid
PubChem CID29269659
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-nitro-2-(pentylamino)benzoic acid
SMILESCCCCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-3-4-7-13-11-6-5-9(14(17)18)8-10(11)12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyZDXRRCNLDWUJME-UHFFFAOYSA-N
XLogP2.90
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(pent-4-ynylamino)benzoic acid
CID 106222353
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-iodo-4-nitro-N-octylaniline
CID 115568882
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pentylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(pentylamino)benzoic acid (CID 29269659) is 5-nitro-2-(pentylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(pentylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(pentylamino)benzoic acid is CCCCCNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(pentylamino)benzoic acid?
The InChIKey is ZDXRRCNLDWUJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-3-4-7-13-11-6-5-9(14(17)18)8-10(11)12(15)16/h5-6,8,13H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-nitro-2-(pentylamino)benzoic acid?
5-nitro-2-(pentylamino)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pentylamino)benzoic acid is sourced from PubChem (CID 29269659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).