2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid

C13H13N3O5 — CID 79272672

IUPAC2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O5/c1-2-7-15(9-13(18)19)8-12(17)14-10-3-5-11(6-4-10)16(20)21/h1,3-6H,7-9H2,(H,14,17)(H,18,19)
InChIKeyWZJVYWIJSJPFTO-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.55
Rot. Bonds7

About 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid

2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79272672) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
PubChem CID79272672
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O5/c1-2-7-15(9-13(18)19)8-12(17)14-10-3-5-11(6-4-10)16(20)21/h1,3-6H,7-9H2,(H,14,17)(H,18,19)
InChIKeyWZJVYWIJSJPFTO-UHFFFAOYSA-N
XLogP0.55
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79269757
2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79284408
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274861
3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea
CID 78969976
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
2-[(2-amino-2-oxoethyl)-[(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 107435187
2-[methyl-(4-methylcyclohexyl)amino]-N-(4-nitrophenyl)acetamide
CID 55381834
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide
CID 165375318
2-[2-hydroxyethyl(propan-2-yl)amino]-N-(4-nitrophenyl)acetamide
CID 60691484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (CID 79272672) is 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is WZJVYWIJSJPFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-7-15(9-13(18)19)8-12(17)14-10-3-5-11(6-4-10)16(20)21/h1,3-6H,7-9H2,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 291.26 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).