2-(5-cyano-2-nitroanilino)pent-4-ynoic acid

C12H9N3O4 — CID 104713069

IUPAC2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
SMILESC#CCC(Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H9N3O4/c1-2-3-9(12(16)17)14-10-6-8(7-13)4-5-11(10)15(18)19/h1,4-6,9,14H,3H2,(H,16,17)
InChIKeyWDHOVGLYQCADQE-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.35
Rot. Bonds5

About 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid

2-(5-cyano-2-nitroanilino)pent-4-ynoic acid (PubChem CID 104713069) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
PubChem CID104713069
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
SMILESC#CCC(Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H9N3O4/c1-2-3-9(12(16)17)14-10-6-8(7-13)4-5-11(10)15(18)19/h1,4-6,9,14H,3H2,(H,16,17)
InChIKeyWDHOVGLYQCADQE-UHFFFAOYSA-N
XLogP1.35
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.35
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'}

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Related Compounds

3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
CID 104713080
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
2-(5-cyano-2-nitroanilino)-N,N-diethylpropanamide
CID 104713833
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
CID 83269466
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
CID 104713016

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid?
The IUPAC name of 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid (CID 104713069) is 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid.
What is the SMILES notation for 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid?
The canonical SMILES for 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid is C#CCC(Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid?
The InChIKey is WDHOVGLYQCADQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c1-2-3-9(12(16)17)14-10-6-8(7-13)4-5-11(10)15(18)19/h1,4-6,9,14H,3H2,(H,16,17).
What are the key properties of 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid?
2-(5-cyano-2-nitroanilino)pent-4-ynoic acid has a molecular weight of 259.22 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-nitroanilino)pent-4-ynoic acid is sourced from PubChem (CID 104713069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).