(2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile

C14H15BrN2O — CID 135338111

IUPAC(2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile
SMILESC=CCN1[C@H](C#N)[C@H](c2ccc(Br)cc2)[C@H]1CO
InChIInChI=1S/C14H15BrN2O/c1-2-7-17-12(8-16)14(13(17)9-18)10-3-5-11(15)6-4-10/h2-6,12-14,18H,1,7,9H2/t12-,13-,14+/m1/s1
InChIKeyQXZGZYTZRCBHJC-MCIONIFRSA-N
MW307.19 g/mol
LogP2.29
Rot. Bonds4

About (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile

(2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile (PubChem CID 135338111) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile
PubChem CID135338111
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name(2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile
SMILESC=CCN1[C@H](C#N)[C@H](c2ccc(Br)cc2)[C@H]1CO
InChIInChI=1S/C14H15BrN2O/c1-2-7-17-12(8-16)14(13(17)9-18)10-3-5-11(15)6-4-10/h2-6,12-14,18H,1,7,9H2/t12-,13-,14+/m1/s1
InChIKeyQXZGZYTZRCBHJC-MCIONIFRSA-N
XLogP2.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile (CID 135338111) is (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile is C=CCN1[C@H](C#N)[C@H](c2ccc(Br)cc2)[C@H]1CO.
What is the InChIKey of (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile?
The InChIKey is QXZGZYTZRCBHJC-MCIONIFRSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-2-7-17-12(8-16)14(13(17)9-18)10-3-5-11(15)6-4-10/h2-6,12-14,18H,1,7,9H2/t12-,13-,14+/m1/s1.
What are the key properties of (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile?
(2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile has a molecular weight of 307.19 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(4-bromophenyl)-4-(hydroxymethyl)-1-prop-2-enylazetidine-2-carbonitrile is sourced from PubChem (CID 135338111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).