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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Related Compounds

CID 70439553
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CID 89154105
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CID 137427546
CID 137427546
CID 142959462
CID 142959462
CID 145270030
CID 145270030
CID 145474083
CID 145474083
CID 146522384
CID 146522384
CID 164103062
CID 164103062
CID 170000025
CID 170000025

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).