2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne

C18H23BrClN — CID 142155320

IUPAC2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne
SMILESC#CC.CC1=CC(C)c2ccc(Cl)cc2CC1.[H]/N=C/CBr
InChIInChI=1S/C13H15Cl.C3H4.C2H4BrN/c1-9-3-4-11-8-12(14)5-6-13(11)10(2)7-9;1-3-2;3-1-2-4/h5-8,10H,3-4H2,1-2H3;1H,2H3;2,4H,1H2/b;;4-2+
InChIKeyHYRHKHFTWRGHQY-KVDNZAPZSA-N
MW368.75 g/mol
LogP6.01
Rot. Bonds1

About 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne

2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne (PubChem CID 142155320) has the molecular formula C18H23BrClN and a molecular weight of 368.75 g/mol. Its IUPAC name is 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne.

Molecular Properties

Compound Name2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne
PubChem CID142155320
Molecular FormulaC18H23BrClN
Molecular Weight368.75 g/mol
Exact Mass367.07
IUPAC Name2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne
SMILESC#CC.CC1=CC(C)c2ccc(Cl)cc2CC1.[H]/N=C/CBr
InChIInChI=1S/C13H15Cl.C3H4.C2H4BrN/c1-9-3-4-11-8-12(14)5-6-13(11)10(2)7-9;1-3-2;3-1-2-4/h5-8,10H,3-4H2,1-2H3;1H,2H3;2,4H,1H2/b;;4-2+
InChIKeyHYRHKHFTWRGHQY-KVDNZAPZSA-N
XLogP6.01
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.75
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?
The IUPAC name of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne (CID 142155320) is 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne.
What is the SMILES notation for 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?
The canonical SMILES for 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne is C#CC.CC1=CC(C)c2ccc(Cl)cc2CC1.[H]/N=C/CBr.
What is the InChIKey of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?
The InChIKey is HYRHKHFTWRGHQY-KVDNZAPZSA-N. The full InChI is InChI=1S/C13H15Cl.C3H4.C2H4BrN/c1-9-3-4-11-8-12(14)5-6-13(11)10(2)7-9;1-3-2;3-1-2-4/h5-8,10H,3-4H2,1-2H3;1H,2H3;2,4H,1H2/b;;4-2+.
What are the key properties of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?
2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne has a molecular weight of 368.75 g/mol, XLogP of 6.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne is sourced from PubChem (CID 142155320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).