(2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine

C9H13N — CID 87111836

IUPAC(2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine
SMILESC[C@H]1N[C@@H]1C1C=CC=CC1
InChIInChI=1S/C9H13N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-5,7-10H,6H2,1H3/t7-,8?,9+/m1/s1
InChIKeyRJSBALIWNCPXII-NBXIYJJMSA-N
MW135.21 g/mol
LogP1.48
Rot. Bonds1

About (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine

(2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine (PubChem CID 87111836) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine.

Molecular Properties

Compound Name(2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine
PubChem CID87111836
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine
SMILESC[C@H]1N[C@@H]1C1C=CC=CC1
InChIInChI=1S/C9H13N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-5,7-10H,6H2,1H3/t7-,8?,9+/m1/s1
InChIKeyRJSBALIWNCPXII-NBXIYJJMSA-N
XLogP1.48
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine?
The IUPAC name of (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine (CID 87111836) is (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine.
What is the SMILES notation for (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine?
The canonical SMILES for (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine is C[C@H]1N[C@@H]1C1C=CC=CC1.
What is the InChIKey of (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine?
The InChIKey is RJSBALIWNCPXII-NBXIYJJMSA-N. The full InChI is InChI=1S/C9H13N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-5,7-10H,6H2,1H3/t7-,8?,9+/m1/s1.
What are the key properties of (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine?
(2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine has a molecular weight of 135.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylaziridine is sourced from PubChem (CID 87111836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).