(5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane

C9H13BrN2 — CID 146320979

IUPAC(5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane
SMILESC=C(Br)/C=C1/CCNC(=C)CN1
InChIInChI=1S/C9H13BrN2/c1-7(10)5-9-3-4-11-8(2)6-12-9/h5,11-12H,1-4,6H2/b9-5-
InChIKeyPSJQKPSDQYKNNI-UITAMQMPSA-N
MW229.12 g/mol
LogP1.88
Rot. Bonds1

About (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane

(5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane (PubChem CID 146320979) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane.

Molecular Properties

Compound Name(5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane
PubChem CID146320979
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name(5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane
SMILESC=C(Br)/C=C1/CCNC(=C)CN1
InChIInChI=1S/C9H13BrN2/c1-7(10)5-9-3-4-11-8(2)6-12-9/h5,11-12H,1-4,6H2/b9-5-
InChIKeyPSJQKPSDQYKNNI-UITAMQMPSA-N
XLogP1.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane?
The IUPAC name of (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane (CID 146320979) is (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane.
What is the SMILES notation for (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane?
The canonical SMILES for (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane is C=C(Br)/C=C1/CCNC(=C)CN1.
What is the InChIKey of (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane?
The InChIKey is PSJQKPSDQYKNNI-UITAMQMPSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-7(10)5-9-3-4-11-8(2)6-12-9/h5,11-12H,1-4,6H2/b9-5-.
What are the key properties of (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane?
(5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane has a molecular weight of 229.12 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-bromoprop-2-enylidene)-2-methylidene-1,4-diazepane is sourced from PubChem (CID 146320979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).