3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid

C13H14N2O4 — CID 112576968

IUPAC3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
SMILESC#CCN(CCC)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-3-8-14(9-4-2)12-10(13(16)17)6-5-7-11(12)15(18)19/h1,5-7H,4,8-9H2,2H3,(H,16,17)
InChIKeyHUOBHYIHIKXWMG-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.14
Rot. Bonds6

About 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid

3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid (PubChem CID 112576968) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid.

Molecular Properties

Compound Name3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
PubChem CID112576968
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
SMILESC#CCN(CCC)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-3-8-14(9-4-2)12-10(13(16)17)6-5-7-11(12)15(18)19/h1,5-7H,4,8-9H2,2H3,(H,16,17)
InChIKeyHUOBHYIHIKXWMG-UHFFFAOYSA-N
XLogP2.14
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
CID 115932531
2-chloro-N-methyl-3-nitro-N-propylbenzamide
CID 112576268

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid?
The IUPAC name of 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid (CID 112576968) is 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid.
What is the SMILES notation for 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid?
The canonical SMILES for 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid is C#CCN(CCC)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid?
The InChIKey is HUOBHYIHIKXWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-8-14(9-4-2)12-10(13(16)17)6-5-7-11(12)15(18)19/h1,5-7H,4,8-9H2,2H3,(H,16,17).
What are the key properties of 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid?
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid is sourced from PubChem (CID 112576968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).