[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite

C10H12ClNO2 — CID 134409805

IUPAC[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite
SMILESCOc1cc2c(cc1OCl)C[C@@H]2CN
InChIInChI=1S/C10H12ClNO2/c1-13-9-4-8-6(2-7(8)5-12)3-10(9)14-11/h3-4,7H,2,5,12H2,1H3/t7-/m1/s1
InChIKeyOBSGQUXUKVUCQI-SSDOTTSWSA-N
MW213.66 g/mol
LogP1.83
Rot. Bonds3

About [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite

[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite (PubChem CID 134409805) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite.

Molecular Properties

Compound Name[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite
PubChem CID134409805
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite
SMILESCOc1cc2c(cc1OCl)C[C@@H]2CN
InChIInChI=1S/C10H12ClNO2/c1-13-9-4-8-6(2-7(8)5-12)3-10(9)14-11/h3-4,7H,2,5,12H2,1H3/t7-/m1/s1
InChIKeyOBSGQUXUKVUCQI-SSDOTTSWSA-N
XLogP1.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite with MolForge

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Related Compounds

3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
CID 68972528
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
N'-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N'-methylethane-1,2-diamine
CID 68533266
1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
CID 175747114
2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
(5,6-dimethoxy-3-methylidene-1,2-dihydroinden-2-yl)methanamine;nonane
CID 142881740
1-(6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylmethanamine
CID 84633542
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
2,3-dimethoxy-9,10-dihydrophenanthren-9-amine
CID 70537938
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
CID 159291041
(6-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 84620620

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite?
The IUPAC name of [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite (CID 134409805) is [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite.
What is the SMILES notation for [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite?
The canonical SMILES for [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite is COc1cc2c(cc1OCl)C[C@@H]2CN.
What is the InChIKey of [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite?
The InChIKey is OBSGQUXUKVUCQI-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-13-9-4-8-6(2-7(8)5-12)3-10(9)14-11/h3-4,7H,2,5,12H2,1H3/t7-/m1/s1.
What are the key properties of [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite?
[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite has a molecular weight of 213.66 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite is sourced from PubChem (CID 134409805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).