5-(hex-5-ynylamino)-2-nitrobenzoic acid

C13H14N2O4 — CID 106213749

IUPAC5-(hex-5-ynylamino)-2-nitrobenzoic acid
SMILESC#CCCCCNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-2-3-4-5-8-14-10-6-7-12(15(18)19)11(9-10)13(16)17/h1,6-7,9,14H,3-5,8H2,(H,16,17)
InChIKeyYPVPJHHYPQCRHP-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.51
Rot. Bonds7

About 5-(hex-5-ynylamino)-2-nitrobenzoic acid

5-(hex-5-ynylamino)-2-nitrobenzoic acid (PubChem CID 106213749) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(hex-5-ynylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(hex-5-ynylamino)-2-nitrobenzoic acid
PubChem CID106213749
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-(hex-5-ynylamino)-2-nitrobenzoic acid
SMILESC#CCCCCNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-2-3-4-5-8-14-10-6-7-12(15(18)19)11(9-10)13(16)17/h1,6-7,9,14H,3-5,8H2,(H,16,17)
InChIKeyYPVPJHHYPQCRHP-UHFFFAOYSA-N
XLogP2.51
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
2-fluoro-4-(hex-5-ynylamino)benzoic acid
CID 106216760
5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
CID 61404474
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127

Frequently Asked Questions

What is the IUPAC name of 5-(hex-5-ynylamino)-2-nitrobenzoic acid?
The IUPAC name of 5-(hex-5-ynylamino)-2-nitrobenzoic acid (CID 106213749) is 5-(hex-5-ynylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(hex-5-ynylamino)-2-nitrobenzoic acid?
The canonical SMILES for 5-(hex-5-ynylamino)-2-nitrobenzoic acid is C#CCCCCNc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(hex-5-ynylamino)-2-nitrobenzoic acid?
The InChIKey is YPVPJHHYPQCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-3-4-5-8-14-10-6-7-12(15(18)19)11(9-10)13(16)17/h1,6-7,9,14H,3-5,8H2,(H,16,17).
What are the key properties of 5-(hex-5-ynylamino)-2-nitrobenzoic acid?
5-(hex-5-ynylamino)-2-nitrobenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hex-5-ynylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 106213749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).