4-bromo-2-methylcyclohexa-1,3-dien-1-amine

C7H10BrN — CID 70249874

IUPAC4-bromo-2-methylcyclohexa-1,3-dien-1-amine
SMILESCC1=C(N)CCC(Br)=C1
InChIInChI=1S/C7H10BrN/c1-5-4-6(8)2-3-7(5)9/h4H,2-3,9H2,1H3
InChIKeyKECUETPVIKLHJB-UHFFFAOYSA-N
MW188.07 g/mol
LogP2.29
Rot. Bonds

About 4-bromo-2-methylcyclohexa-1,3-dien-1-amine

4-bromo-2-methylcyclohexa-1,3-dien-1-amine (PubChem CID 70249874) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is 4-bromo-2-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-bromo-2-methylcyclohexa-1,3-dien-1-amine
PubChem CID70249874
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name4-bromo-2-methylcyclohexa-1,3-dien-1-amine
SMILESCC1=C(N)CCC(Br)=C1
InChIInChI=1S/C7H10BrN/c1-5-4-6(8)2-3-7(5)9/h4H,2-3,9H2,1H3
InChIKeyKECUETPVIKLHJB-UHFFFAOYSA-N
XLogP2.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-bromo-2-methylcyclohexa-1,3-dien-1-amine (CID 70249874) is 4-bromo-2-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-bromo-2-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-bromo-2-methylcyclohexa-1,3-dien-1-amine is CC1=C(N)CCC(Br)=C1.
What is the InChIKey of 4-bromo-2-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is KECUETPVIKLHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN/c1-5-4-6(8)2-3-7(5)9/h4H,2-3,9H2,1H3.
What are the key properties of 4-bromo-2-methylcyclohexa-1,3-dien-1-amine?
4-bromo-2-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 188.07 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 70249874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).