2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid

C9H12NO2P — CID 142997985

IUPAC2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid
SMILESNC1=CC(CC(=O)O)=CC=C(P)C1
InChIInChI=1S/C9H12NO2P/c10-7-3-6(4-9(11)12)1-2-8(13)5-7/h1-3H,4-5,10,13H2,(H,11,12)
InChIKeyFEOFRCIPALCETR-UHFFFAOYSA-N
MW197.17 g/mol
LogP1.39
Rot. Bonds2

About 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid

2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid (PubChem CID 142997985) has the molecular formula C9H12NO2P and a molecular weight of 197.17 g/mol. Its IUPAC name is 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid
PubChem CID142997985
Molecular FormulaC9H12NO2P
Molecular Weight197.17 g/mol
Exact Mass197.06
IUPAC Name2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid
SMILESNC1=CC(CC(=O)O)=CC=C(P)C1
InChIInChI=1S/C9H12NO2P/c10-7-3-6(4-9(11)12)1-2-8(13)5-7/h1-3H,4-5,10,13H2,(H,11,12)
InChIKeyFEOFRCIPALCETR-UHFFFAOYSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid?
The IUPAC name of 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid (CID 142997985) is 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid.
What is the SMILES notation for 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid?
The canonical SMILES for 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid is NC1=CC(CC(=O)O)=CC=C(P)C1.
What is the InChIKey of 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid?
The InChIKey is FEOFRCIPALCETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2P/c10-7-3-6(4-9(11)12)1-2-8(13)5-7/h1-3H,4-5,10,13H2,(H,11,12).
What are the key properties of 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid?
2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid has a molecular weight of 197.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-4-phosphanylcyclohepta-1,3,6-trien-1-yl)acetic acid is sourced from PubChem (CID 142997985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).