5-nitro-2-(3-phenylpropylamino)benzoic acid

C16H16N2O4 — CID 4549

IUPAC5-nitro-2-(3-phenylpropylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1
InChIInChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChIKeyWBSMIPAMAXNXFS-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.34
Rot. Bonds7

About 5-nitro-2-(3-phenylpropylamino)benzoic acid

5-nitro-2-(3-phenylpropylamino)benzoic acid (PubChem CID 4549) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-nitro-2-(3-phenylpropylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(3-phenylpropylamino)benzoic acid
PubChem CID4549
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name5-nitro-2-(3-phenylpropylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1
InChIInChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChIKeyWBSMIPAMAXNXFS-UHFFFAOYSA-N
XLogP3.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.34
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

Enfenamic Acid
CID 31635
2-(4-Nitroanilino)benzoic acid
CID 201986
Anthranilic acid, N-m-nitrophenyl-
CID 101403
2,5-Di-p-toluidinoterephthalic acid
CID 82524
2-Amino-5-nitrobenzoic acid
CID 12032
Anthranilic acid, N-o-nitrophenyl-
CID 101319
5-Amino-2-nitrobenzoic acid
CID 83298
2-((3-Carboxyphenyl)amino)benzoic acid
CID 97298
3-((4-Nitrophenyl)amino)benzoic acid
CID 4763851
2-(Methylamino)-5-nitrobenzoic acid
CID 643299
N-Naphthalen-1-yl-3-nitro-phthalamic acid
CID 746610
2,5-Dianilinoterephthalic acid
CID 82351

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(3-phenylpropylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(3-phenylpropylamino)benzoic acid (CID 4549) is 5-nitro-2-(3-phenylpropylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(3-phenylpropylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(3-phenylpropylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1.
What is the InChIKey of 5-nitro-2-(3-phenylpropylamino)benzoic acid?
The InChIKey is WBSMIPAMAXNXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20).
What are the key properties of 5-nitro-2-(3-phenylpropylamino)benzoic acid?
5-nitro-2-(3-phenylpropylamino)benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(3-phenylpropylamino)benzoic acid is sourced from PubChem (CID 4549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).