1-bromo-6-methoxycyclohexa-2,4-dien-1-amine

C7H10BrNO — CID 69115792

IUPAC1-bromo-6-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1C=CC=CC1(N)Br
InChIInChI=1S/C7H10BrNO/c1-10-6-4-2-3-5-7(6,8)9/h2-6H,9H2,1H3
InChIKeyXWEOAHSBYNOCOW-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.18
Rot. Bonds1

About 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine

1-bromo-6-methoxycyclohexa-2,4-dien-1-amine (PubChem CID 69115792) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-bromo-6-methoxycyclohexa-2,4-dien-1-amine
PubChem CID69115792
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name1-bromo-6-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1C=CC=CC1(N)Br
InChIInChI=1S/C7H10BrNO/c1-10-6-4-2-3-5-7(6,8)9/h2-6H,9H2,1H3
InChIKeyXWEOAHSBYNOCOW-UHFFFAOYSA-N
XLogP1.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine (CID 69115792) is 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine is COC1C=CC=CC1(N)Br.
What is the InChIKey of 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine?
The InChIKey is XWEOAHSBYNOCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-10-6-4-2-3-5-7(6,8)9/h2-6H,9H2,1H3.
What are the key properties of 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine?
1-bromo-6-methoxycyclohexa-2,4-dien-1-amine has a molecular weight of 204.07 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-methoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 69115792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).