3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid

C13H14N2O5 — CID 82320216

IUPAC3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H14N2O5/c1-3-7-14(8-6-13(16)17)11-9-10(15(18)19)4-5-12(11)20-2/h1,4-5,9H,6-8H2,2H3,(H,16,17)
InChIKeyWWIOUDFTRSNJEW-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.52
Rot. Bonds7

About 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid

3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid (PubChem CID 82320216) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
PubChem CID82320216
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H14N2O5/c1-3-7-14(8-6-13(16)17)11-9-10(15(18)19)4-5-12(11)20-2/h1,4-5,9H,6-8H2,2H3,(H,16,17)
InChIKeyWWIOUDFTRSNJEW-UHFFFAOYSA-N
XLogP1.52
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[N-(2-hydroxyethyl)-2-methoxy-5-nitroanilino]ethanol
CID 4640416
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
CID 82318414
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
(2-methoxy-5-nitrophenyl)-propan-2-ylcarbamic acid
CID 57351837
N-(2-methoxy-5-nitrophenyl)-N-methylpropanamide
CID 59167877
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
N-(2-methoxy-5-nitrophenyl)propanehydrazide
CID 71146725
2-(dimethylamino)-N-(2-methoxy-5-nitrophenyl)-N-methylacetamide
CID 18980103
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid?
The IUPAC name of 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid (CID 82320216) is 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid.
What is the SMILES notation for 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid?
The canonical SMILES for 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid is C#CCN(CCC(=O)O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid?
The InChIKey is WWIOUDFTRSNJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-7-14(8-6-13(16)17)11-9-10(15(18)19)4-5-12(11)20-2/h1,4-5,9H,6-8H2,2H3,(H,16,17).
What are the key properties of 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid?
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid is sourced from PubChem (CID 82320216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).