1-anilinoprop-2-enylphosphonic acid

C9H12NO3P — CID 67832597

IUPAC1-anilinoprop-2-enylphosphonic acid
SMILESC=CC(Nc1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H12NO3P/c1-2-9(14(11,12)13)10-8-6-4-3-5-7-8/h2-7,9-10H,1H2,(H2,11,12,13)
InChIKeyVLANOYGFBGVQTP-UHFFFAOYSA-N
MW213.17 g/mol
LogP1.79
Rot. Bonds4

About 1-anilinoprop-2-enylphosphonic acid

1-anilinoprop-2-enylphosphonic acid (PubChem CID 67832597) has the molecular formula C9H12NO3P and a molecular weight of 213.17 g/mol. Its IUPAC name is 1-anilinoprop-2-enylphosphonic acid.

Molecular Properties

Compound Name1-anilinoprop-2-enylphosphonic acid
PubChem CID67832597
Molecular FormulaC9H12NO3P
Molecular Weight213.17 g/mol
Exact Mass213.06
IUPAC Name1-anilinoprop-2-enylphosphonic acid
SMILESC=CC(Nc1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H12NO3P/c1-2-9(14(11,12)13)10-8-6-4-3-5-7-8/h2-7,9-10H,1H2,(H2,11,12,13)
InChIKeyVLANOYGFBGVQTP-UHFFFAOYSA-N
XLogP1.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-anilinoprop-2-enylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1-anilinoprop-2-enoxy)prop-2-enyl]aniline
CID 90242518
(2S)-2-anilinobut-3-en-1-ol
CID 130626811
[(3-phenylanilino)-phosphonomethyl]phosphonic acid
CID 5277466
3-anilino-2-methylidenebutanal
CID 71490477
N-phenylaniline;prop-2-enoic acid
CID 160759599
N-[(1S)-1-(furan-2-yl)prop-2-enyl]aniline
CID 102087779
molecular hydrogen;N-phenylbenzamide
CID 145238042
ethenylphosphonic acid;styrene
CID 67019440
[(2-anilino-2-oxoethyl)amino]methylphosphonic acid
CID 68512701
N-[(4Z)-hepta-4,6-dien-3-yl]aniline
CID 88908793
(3S,4S)-4-(diphenylphosphorylamino)-5-methylhex-1-en-3-ol
CID 10520391
(2R,3S)-1-anilinopent-4-ene-2,3-diol
CID 14282993

Frequently Asked Questions

What is the IUPAC name of 1-anilinoprop-2-enylphosphonic acid?
The IUPAC name of 1-anilinoprop-2-enylphosphonic acid (CID 67832597) is 1-anilinoprop-2-enylphosphonic acid.
What is the SMILES notation for 1-anilinoprop-2-enylphosphonic acid?
The canonical SMILES for 1-anilinoprop-2-enylphosphonic acid is C=CC(Nc1ccccc1)P(=O)(O)O.
What is the InChIKey of 1-anilinoprop-2-enylphosphonic acid?
The InChIKey is VLANOYGFBGVQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3P/c1-2-9(14(11,12)13)10-8-6-4-3-5-7-8/h2-7,9-10H,1H2,(H2,11,12,13).
What are the key properties of 1-anilinoprop-2-enylphosphonic acid?
1-anilinoprop-2-enylphosphonic acid has a molecular weight of 213.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilinoprop-2-enylphosphonic acid is sourced from PubChem (CID 67832597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).