2-phenylaziridine-1-carboxylic acid

C9H9NO2 — CID 87708946

IUPAC2-phenylaziridine-1-carboxylic acid
SMILESO=C(O)N1CC1c1ccccc1
InChIInChI=1S/C9H9NO2/c11-9(12)10-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeyIPJMDQRIEDPGFE-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.72
Rot. Bonds1

About 2-phenylaziridine-1-carboxylic acid

2-phenylaziridine-1-carboxylic acid (PubChem CID 87708946) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-phenylaziridine-1-carboxylic acid.

Molecular Properties

Compound Name2-phenylaziridine-1-carboxylic acid
PubChem CID87708946
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-phenylaziridine-1-carboxylic acid
SMILESO=C(O)N1CC1c1ccccc1
InChIInChI=1S/C9H9NO2/c11-9(12)10-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeyIPJMDQRIEDPGFE-UHFFFAOYSA-N
XLogP1.72
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one
CID 123139269
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
2-(fluoromethyl)-5-phenylmorpholine-4-carboxylic acid
CID 67469485
2-[(2S,5R)-4-acetyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide
CID 169115456
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
(2R)-1-chloro-2-phenylaziridine
CID 13129910
2-amino-3-(2-phenylaziridin-1-yl)but-2-enedinitrile
CID 71318654
(1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 129115641
2-[(2S,5R)-4,5-dimethyl-2-phenylpiperazin-1-yl]-2-oxoacetamide
CID 169115432
(4-methyl-2-phenylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578734
(2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 43824710
1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone
CID 127244769

Frequently Asked Questions

What is the IUPAC name of 2-phenylaziridine-1-carboxylic acid?
The IUPAC name of 2-phenylaziridine-1-carboxylic acid (CID 87708946) is 2-phenylaziridine-1-carboxylic acid.
What is the SMILES notation for 2-phenylaziridine-1-carboxylic acid?
The canonical SMILES for 2-phenylaziridine-1-carboxylic acid is O=C(O)N1CC1c1ccccc1.
What is the InChIKey of 2-phenylaziridine-1-carboxylic acid?
The InChIKey is IPJMDQRIEDPGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9(12)10-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12).
What are the key properties of 2-phenylaziridine-1-carboxylic acid?
2-phenylaziridine-1-carboxylic acid has a molecular weight of 163.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylaziridine-1-carboxylic acid is sourced from PubChem (CID 87708946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).