3-chloro-4-methoxycyclohexa-1,3-dien-1-amine

C7H10ClNO — CID 143206201

IUPAC3-chloro-4-methoxycyclohexa-1,3-dien-1-amine
SMILESCOC1=C(Cl)C=C(N)CC1
InChIInChI=1S/C7H10ClNO/c1-10-7-3-2-5(9)4-6(7)8/h4H,2-3,9H2,1H3
InChIKeySZIMGVJASFLDQK-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.72
Rot. Bonds1

About 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine

3-chloro-4-methoxycyclohexa-1,3-dien-1-amine (PubChem CID 143206201) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxycyclohexa-1,3-dien-1-amine
PubChem CID143206201
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name3-chloro-4-methoxycyclohexa-1,3-dien-1-amine
SMILESCOC1=C(Cl)C=C(N)CC1
InChIInChI=1S/C7H10ClNO/c1-10-7-3-2-5(9)4-6(7)8/h4H,2-3,9H2,1H3
InChIKeySZIMGVJASFLDQK-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine (CID 143206201) is 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine is COC1=C(Cl)C=C(N)CC1.
What is the InChIKey of 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine?
The InChIKey is SZIMGVJASFLDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c1-10-7-3-2-5(9)4-6(7)8/h4H,2-3,9H2,1H3.
What are the key properties of 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine?
3-chloro-4-methoxycyclohexa-1,3-dien-1-amine has a molecular weight of 159.62 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxycyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 143206201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).