1-(3-bromophenyl)aziridine-2-carbonitrile

C9H7BrN2 — CID 117009852

IUPAC1-(3-bromophenyl)aziridine-2-carbonitrile
SMILESN#CC1CN1c1cccc(Br)c1
InChIInChI=1S/C9H7BrN2/c10-7-2-1-3-8(4-7)12-6-9(12)5-11/h1-4,9H,6H2
InChIKeyWYCLNMOSQOQDOS-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.16
Rot. Bonds1

About 1-(3-bromophenyl)aziridine-2-carbonitrile

1-(3-bromophenyl)aziridine-2-carbonitrile (PubChem CID 117009852) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is 1-(3-bromophenyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-bromophenyl)aziridine-2-carbonitrile
PubChem CID117009852
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name1-(3-bromophenyl)aziridine-2-carbonitrile
SMILESN#CC1CN1c1cccc(Br)c1
InChIInChI=1S/C9H7BrN2/c10-7-2-1-3-8(4-7)12-6-9(12)5-11/h1-4,9H,6H2
InChIKeyWYCLNMOSQOQDOS-UHFFFAOYSA-N
XLogP2.16
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018351
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153
1-(3-bromophenyl)azetidin-3-amine
CID 117002846
1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005994
1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024554
2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
5-(3-bromophenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 170087706
1-(3-bromophenyl)pyrrolidine
CID 7016459
1-(3-bromophenyl)-2-methyl-4-(oxetan-3-yl)piperazine
CID 170087545
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605142
4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609573
2-(3-bromophenyl)cyclopropane-1-carbonitrile
CID 82080179

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(3-bromophenyl)aziridine-2-carbonitrile (CID 117009852) is 1-(3-bromophenyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(3-bromophenyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(3-bromophenyl)aziridine-2-carbonitrile is N#CC1CN1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)aziridine-2-carbonitrile?
The InChIKey is WYCLNMOSQOQDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2/c10-7-2-1-3-8(4-7)12-6-9(12)5-11/h1-4,9H,6H2.
What are the key properties of 1-(3-bromophenyl)aziridine-2-carbonitrile?
1-(3-bromophenyl)aziridine-2-carbonitrile has a molecular weight of 223.07 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)aziridine-2-carbonitrile is sourced from PubChem (CID 117009852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).