2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid

C13H14N2O4 — CID 106231013

IUPAC2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
SMILESC#CC(CCC)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-3-6-9(4-2)14-12-10(13(16)17)7-5-8-11(12)15(18)19/h2,5,7-9,14H,3,6H2,1H3,(H,16,17)
InChIKeyJFHGUONBRMRBNS-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.51
Rot. Bonds6

About 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid

2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid (PubChem CID 106231013) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
PubChem CID106231013
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
SMILESC#CC(CCC)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-3-6-9(4-2)14-12-10(13(16)17)7-5-8-11(12)15(18)19/h2,5,7-9,14H,3,6H2,1H3,(H,16,17)
InChIKeyJFHGUONBRMRBNS-UHFFFAOYSA-N
XLogP2.51
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412
2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
CID 106231232
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine
CID 106231548
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid (CID 106231013) is 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid is C#CC(CCC)Nc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid?
The InChIKey is JFHGUONBRMRBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-6-9(4-2)14-12-10(13(16)17)7-5-8-11(12)15(18)19/h2,5,7-9,14H,3,6H2,1H3,(H,16,17).
What are the key properties of 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid?
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 106231013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).