(2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole

C19H27N — CID 134309931

IUPAC(2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole
SMILESC/C=C/C=C1/N(CCCC)C2=C(C=CC=CC2)C1(C)C
InChIInChI=1S/C19H27N/c1-5-7-14-18-19(3,4)16-12-10-9-11-13-17(16)20(18)15-8-6-2/h5,7,9-12,14H,6,8,13,15H2,1-4H3/b7-5+,18-14+
InChIKeyKVYPNURWBFYRBU-HLNDVFPISA-N
MW269.43 g/mol
LogP5.36
Rot. Bonds4

About (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole

(2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole (PubChem CID 134309931) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name(2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole
PubChem CID134309931
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name(2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole
SMILESC/C=C/C=C1/N(CCCC)C2=C(C=CC=CC2)C1(C)C
InChIInChI=1S/C19H27N/c1-5-7-14-18-19(3,4)16-12-10-9-11-13-17(16)20(18)15-8-6-2/h5,7,9-12,14H,6,8,13,15H2,1-4H3/b7-5+,18-14+
InChIKeyKVYPNURWBFYRBU-HLNDVFPISA-N
XLogP5.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole?
The IUPAC name of (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole (CID 134309931) is (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole.
What is the SMILES notation for (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole?
The canonical SMILES for (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole is C/C=C/C=C1/N(CCCC)C2=C(C=CC=CC2)C1(C)C.
What is the InChIKey of (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole?
The InChIKey is KVYPNURWBFYRBU-HLNDVFPISA-N. The full InChI is InChI=1S/C19H27N/c1-5-7-14-18-19(3,4)16-12-10-9-11-13-17(16)20(18)15-8-6-2/h5,7,9-12,14H,6,8,13,15H2,1-4H3/b7-5+,18-14+.
What are the key properties of (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole?
(2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole has a molecular weight of 269.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-but-2-enylidene]-1-butyl-3,3-dimethyl-8H-cyclohepta[b]pyrrole is sourced from PubChem (CID 134309931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).