5-nitro-2-(pent-4-ynylamino)benzoic acid

C12H12N2O4 — CID 106222353

IUPAC5-nitro-2-(pent-4-ynylamino)benzoic acid
SMILESC#CCCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-2-3-4-7-13-11-6-5-9(14(17)18)8-10(11)12(15)16/h1,5-6,8,13H,3-4,7H2,(H,15,16)
InChIKeyUZTVSZXSCOPVIK-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.12
Rot. Bonds6

About 5-nitro-2-(pent-4-ynylamino)benzoic acid

5-nitro-2-(pent-4-ynylamino)benzoic acid (PubChem CID 106222353) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-nitro-2-(pent-4-ynylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(pent-4-ynylamino)benzoic acid
PubChem CID106222353
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-nitro-2-(pent-4-ynylamino)benzoic acid
SMILESC#CCCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-2-3-4-7-13-11-6-5-9(14(17)18)8-10(11)12(15)16/h1,5-6,8,13H,3-4,7H2,(H,15,16)
InChIKeyUZTVSZXSCOPVIK-UHFFFAOYSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.12
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-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pent-4-ynylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(pent-4-ynylamino)benzoic acid (CID 106222353) is 5-nitro-2-(pent-4-ynylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(pent-4-ynylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(pent-4-ynylamino)benzoic acid is C#CCCCNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(pent-4-ynylamino)benzoic acid?
The InChIKey is UZTVSZXSCOPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-3-4-7-13-11-6-5-9(14(17)18)8-10(11)12(15)16/h1,5-6,8,13H,3-4,7H2,(H,15,16).
What are the key properties of 5-nitro-2-(pent-4-ynylamino)benzoic acid?
5-nitro-2-(pent-4-ynylamino)benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pent-4-ynylamino)benzoic acid is sourced from PubChem (CID 106222353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).