6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine

C8H10ClNO — CID 171398874

IUPAC6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=C(Cl)CC=CC=C1N
InChIInChI=1S/C8H10ClNO/c1-11-8-6(9)4-2-3-5-7(8)10/h2-3,5H,4,10H2,1H3
InChIKeyZETHWECLAYMMEH-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.89
Rot. Bonds1

About 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine

6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine (PubChem CID 171398874) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine
PubChem CID171398874
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=C(Cl)CC=CC=C1N
InChIInChI=1S/C8H10ClNO/c1-11-8-6(9)4-2-3-5-7(8)10/h2-3,5H,4,10H2,1H3
InChIKeyZETHWECLAYMMEH-UHFFFAOYSA-N
XLogP1.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine (CID 171398874) is 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine is COC1=C(Cl)CC=CC=C1N.
What is the InChIKey of 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine?
The InChIKey is ZETHWECLAYMMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-11-8-6(9)4-2-3-5-7(8)10/h2-3,5H,4,10H2,1H3.
What are the key properties of 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine?
6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine has a molecular weight of 171.63 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxycyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 171398874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).