ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole

C12H19N — CID 143185113

IUPACethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole
SMILESCC.CC1=CCC=C2CCNC2=C1
InChIInChI=1S/C10H13N.C2H6/c1-8-3-2-4-9-5-6-11-10(9)7-8;1-2/h3-4,7,11H,2,5-6H2,1H3;1-2H3
InChIKeyPHUZZJCFEMQHGF-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.17
Rot. Bonds

About ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole

ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole (PubChem CID 143185113) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Nameethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole
PubChem CID143185113
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Nameethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole
SMILESCC.CC1=CCC=C2CCNC2=C1
InChIInChI=1S/C10H13N.C2H6/c1-8-3-2-4-9-5-6-11-10(9)7-8;1-2/h3-4,7,11H,2,5-6H2,1H3;1-2H3
InChIKeyPHUZZJCFEMQHGF-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-tetrahydro-1H-indole
CID 89038750
1,2,3,7-tetrahydrocyclohepta[b]pyrrole-5-thiol
CID 143296796
1,2,3,4a,5,5a-hexahydrocyclopropa[f]indole;ethane
CID 142365221
5,7-dimethyl-N-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine
CID 142889904
2-N,4-dimethylcyclohepta-2,4,7-triene-1,2-diamine
CID 143552596
7-methyl-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
CID 171502429
2,3-diethyl-5-methylcyclohepta-1,3,5-triene
CID 142887028
2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine
CID 142973103
7-bromo-3-methylcyclohepta-1,3,6-trien-1-amine
CID 170108403
1,2,3,4,6,7-hexahydroquinoline;methane
CID 144640443
4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylic acid
CID 123625122
3,5-dimethyl-2-propylcyclohepta-1,3,5-triene
CID 123372728

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole?
The IUPAC name of ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole (CID 143185113) is ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole.
What is the SMILES notation for ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole?
The canonical SMILES for ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole is CC.CC1=CCC=C2CCNC2=C1.
What is the InChIKey of ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole?
The InChIKey is PHUZZJCFEMQHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C2H6/c1-8-3-2-4-9-5-6-11-10(9)7-8;1-2/h3-4,7,11H,2,5-6H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole?
ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-1,2,3,5-tetrahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 143185113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).