[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid

C10H11N2O4P — CID 125478329

IUPAC[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid
SMILESN#Cc1cccc(NC(=O)CCP(=O)(O)O)c1
InChIInChI=1S/C10H11N2O4P/c11-7-8-2-1-3-9(6-8)12-10(13)4-5-17(14,15)16/h1-3,6H,4-5H2,(H,12,13)(H2,14,15,16)
InChIKeyHYSJMTTVNWVUIH-UHFFFAOYSA-N
MW254.18 g/mol
LogP1.06
Rot. Bonds4

About [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid

[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid (PubChem CID 125478329) has the molecular formula C10H11N2O4P and a molecular weight of 254.18 g/mol. Its IUPAC name is [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid
PubChem CID125478329
Molecular FormulaC10H11N2O4P
Molecular Weight254.18 g/mol
Exact Mass254.05
IUPAC Name[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid
SMILESN#Cc1cccc(NC(=O)CCP(=O)(O)O)c1
InChIInChI=1S/C10H11N2O4P/c11-7-8-2-1-3-9(6-8)12-10(13)4-5-17(14,15)16/h1-3,6H,4-5H2,(H,12,13)(H2,14,15,16)
InChIKeyHYSJMTTVNWVUIH-UHFFFAOYSA-N
XLogP1.06
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 62647174
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
N-(3-cyanophenyl)-3-(2,6-diethylanilino)propanamide
CID 109037144

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid (CID 125478329) is [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid is N#Cc1cccc(NC(=O)CCP(=O)(O)O)c1.
What is the InChIKey of [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid?
The InChIKey is HYSJMTTVNWVUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O4P/c11-7-8-2-1-3-9(6-8)12-10(13)4-5-17(14,15)16/h1-3,6H,4-5H2,(H,12,13)(H2,14,15,16).
What are the key properties of [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid?
[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid has a molecular weight of 254.18 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 125478329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).