6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine

C9H12BrN — CID 126499948

IUPAC6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine
SMILESCCC1C=CC=C(N)C=C1Br
InChIInChI=1S/C9H12BrN/c1-2-7-4-3-5-8(11)6-9(7)10/h3-7H,2,11H2,1H3
InChIKeyXQVODHVLWKFAHX-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.70
Rot. Bonds1

About 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine

6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine (PubChem CID 126499948) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine
PubChem CID126499948
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine
SMILESCCC1C=CC=C(N)C=C1Br
InChIInChI=1S/C9H12BrN/c1-2-7-4-3-5-8(11)6-9(7)10/h3-7H,2,11H2,1H3
InChIKeyXQVODHVLWKFAHX-UHFFFAOYSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine (CID 126499948) is 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine is CCC1C=CC=C(N)C=C1Br.
What is the InChIKey of 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is XQVODHVLWKFAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-2-7-4-3-5-8(11)6-9(7)10/h3-7H,2,11H2,1H3.
What are the key properties of 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine?
6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 214.11 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-ethylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 126499948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).