5-nitro-2-(N-propylanilino)benzoic acid

C16H16N2O4 — CID 54352931

IUPAC5-nitro-2-(N-propylanilino)benzoic acid
SMILESCCCN(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-2-10-17(12-6-4-3-5-7-12)15-9-8-13(18(21)22)11-14(15)16(19)20/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyUHBDNNCIZDXOJL-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.84
Rot. Bonds6

About 5-nitro-2-(N-propylanilino)benzoic acid

5-nitro-2-(N-propylanilino)benzoic acid (PubChem CID 54352931) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-nitro-2-(N-propylanilino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(N-propylanilino)benzoic acid
PubChem CID54352931
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name5-nitro-2-(N-propylanilino)benzoic acid
SMILESCCCN(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-2-10-17(12-6-4-3-5-7-12)15-9-8-13(18(21)22)11-14(15)16(19)20/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyUHBDNNCIZDXOJL-UHFFFAOYSA-N
XLogP3.84
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
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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Related Compounds

2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
CID 174453644
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
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2-(diethylaminomethyl)-5-nitrobenzoic acid
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2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
CID 103189292
N-(2-methyl-4-nitrophenyl)-N-propylacetamide
CID 142884407
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 110878707
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(N-propylanilino)benzoic acid?
The IUPAC name of 5-nitro-2-(N-propylanilino)benzoic acid (CID 54352931) is 5-nitro-2-(N-propylanilino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(N-propylanilino)benzoic acid?
The canonical SMILES for 5-nitro-2-(N-propylanilino)benzoic acid is CCCN(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(N-propylanilino)benzoic acid?
The InChIKey is UHBDNNCIZDXOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-10-17(12-6-4-3-5-7-12)15-9-8-13(18(21)22)11-14(15)16(19)20/h3-9,11H,2,10H2,1H3,(H,19,20).
What are the key properties of 5-nitro-2-(N-propylanilino)benzoic acid?
5-nitro-2-(N-propylanilino)benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(N-propylanilino)benzoic acid is sourced from PubChem (CID 54352931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).