2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid

C13H14N2O5 — CID 104541001

IUPAC2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-2-6-14(9-13(17)18)12(16)8-10-4-3-5-11(7-10)15(19)20/h2-5,7H,1,6,8-9H2,(H,17,18)
InChIKeyLNIDXYNHTYZUJM-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.24
Rot. Bonds7

About 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid

2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid (PubChem CID 104541001) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
PubChem CID104541001
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c1-2-6-14(9-13(17)18)12(16)8-10-4-3-5-11(7-10)15(19)20/h2-5,7H,1,6,8-9H2,(H,17,18)
InChIKeyLNIDXYNHTYZUJM-UHFFFAOYSA-N
XLogP1.24
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-(2,4-dinitrophenyl)-N,N-bis(prop-2-enyl)acetamide
CID 4628427
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126
N-(2-hydroxyethyl)-2-(4-nitrophenyl)-N-prop-2-enylacetamide
CID 115775556
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758128
2-[[2-(4-nitropyrazol-1-yl)acetyl]-prop-2-enylamino]acetic acid
CID 79264763

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid (CID 104541001) is 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid?
The InChIKey is LNIDXYNHTYZUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-6-14(9-13(17)18)12(16)8-10-4-3-5-11(7-10)15(19)20/h2-5,7H,1,6,8-9H2,(H,17,18).
What are the key properties of 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid?
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid has a molecular weight of 278.26 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 104541001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).