2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid

C13H18N2O4 — CID 113332038

IUPAC2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
SMILESCCCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18N2O4/c1-4-8-14(9(2)3)11-7-5-6-10(13(16)17)12(11)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyGESBUHAJLGOQEK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.92
Rot. Bonds6

About 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid

2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid (PubChem CID 113332038) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid.

Molecular Properties

Compound Name2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
PubChem CID113332038
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
SMILESCCCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18N2O4/c1-4-8-14(9(2)3)11-7-5-6-10(13(16)17)12(11)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyGESBUHAJLGOQEK-UHFFFAOYSA-N
XLogP2.92
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.92
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

3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid
CID 43269747
3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
CID 115542561
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 113459326
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
3-butyl-2-nitrobenzoic acid
CID 68623625
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid?
The IUPAC name of 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid (CID 113332038) is 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid.
What is the SMILES notation for 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid?
The canonical SMILES for 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid is CCCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid?
The InChIKey is GESBUHAJLGOQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-8-14(9(2)3)11-7-5-6-10(13(16)17)12(11)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid?
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid is sourced from PubChem (CID 113332038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).