3-chloro-6-methoxycyclohexa-1,5-dien-1-amine

C7H10ClNO — CID 89154105

IUPAC3-chloro-6-methoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=CCC(Cl)C=C1N
InChIInChI=1S/C7H10ClNO/c1-10-7-3-2-5(8)4-6(7)9/h3-5H,2,9H2,1H3
InChIKeyTUGPUAMHIHZWKY-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.37
Rot. Bonds1

About 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine

3-chloro-6-methoxycyclohexa-1,5-dien-1-amine (PubChem CID 89154105) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-chloro-6-methoxycyclohexa-1,5-dien-1-amine
PubChem CID89154105
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name3-chloro-6-methoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=CCC(Cl)C=C1N
InChIInChI=1S/C7H10ClNO/c1-10-7-3-2-5(8)4-6(7)9/h3-5H,2,9H2,1H3
InChIKeyTUGPUAMHIHZWKY-UHFFFAOYSA-N
XLogP1.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine (CID 89154105) is 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine is COC1=CCC(Cl)C=C1N.
What is the InChIKey of 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine?
The InChIKey is TUGPUAMHIHZWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c1-10-7-3-2-5(8)4-6(7)9/h3-5H,2,9H2,1H3.
What are the key properties of 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine?
3-chloro-6-methoxycyclohexa-1,5-dien-1-amine has a molecular weight of 159.62 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89154105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).