2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid

C12H9N3O4 — CID 104717385

IUPAC2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4/c1-2-6-14(8-11(16)17)10-5-3-4-9(7-13)12(10)15(18)19/h1,3-5H,6,8H2,(H,16,17)
InChIKeyJEHITPMAFBFVTF-UHFFFAOYSA-N
MW259.22 g/mol
LogP0.99
Rot. Bonds5

About 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid

2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid (PubChem CID 104717385) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
PubChem CID104717385
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4/c1-2-6-14(8-11(16)17)10-5-3-4-9(7-13)12(10)15(18)19/h1,3-5H,6,8H2,(H,16,17)
InChIKeyJEHITPMAFBFVTF-UHFFFAOYSA-N
XLogP0.99
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.99
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-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
CID 79272324
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
CID 79273233
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
CID 104720161

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid?
The IUPAC name of 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid (CID 104717385) is 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid.
What is the SMILES notation for 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid?
The canonical SMILES for 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid is C#CCN(CC(=O)O)c1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid?
The InChIKey is JEHITPMAFBFVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c1-2-6-14(8-11(16)17)10-5-3-4-9(7-13)12(10)15(18)19/h1,3-5H,6,8H2,(H,16,17).
What are the key properties of 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid?
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid has a molecular weight of 259.22 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid is sourced from PubChem (CID 104717385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).