2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid

C11H8N2O5 — CID 170473940

IUPAC2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
SMILESNC(=O)CC#Cc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H8N2O5/c12-10(14)3-1-2-7-6-8(13(17)18)4-5-9(7)11(15)16/h4-6H,3H2,(H2,12,14)(H,15,16)
InChIKeyNIIBZARIMIUOHK-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.52
Rot. Bonds3

About 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid

2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid (PubChem CID 170473940) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
PubChem CID170473940
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
SMILESNC(=O)CC#Cc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H8N2O5/c12-10(14)3-1-2-7-6-8(13(17)18)4-5-9(7)11(15)16/h4-6H,3H2,(H2,12,14)(H,15,16)
InChIKeyNIIBZARIMIUOHK-UHFFFAOYSA-N
XLogP0.52
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.52
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-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941
2-(3-hydroxyprop-1-ynyl)-4-nitrobenzoic acid
CID 169485707
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
CID 170473305
2-cyano-4-nitrobenzoic acid
CID 14468708
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
CID 169485708
bis(4-nitrophthalic acid);zirconium
CID 5176883
4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
CID 170473867
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid
CID 170474174

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid (CID 170473940) is 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid is NC(=O)CC#Cc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid?
The InChIKey is NIIBZARIMIUOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c12-10(14)3-1-2-7-6-8(13(17)18)4-5-9(7)11(15)16/h4-6H,3H2,(H2,12,14)(H,15,16).
What are the key properties of 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid?
2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid has a molecular weight of 248.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid is sourced from PubChem (CID 170473940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).