(E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

C18H27IN2O — CID 177321798

IUPAC(E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC2CCCC(I)CC2C1
InChIInChI=1S/C18H27IN2O/c1-18(2,3)10-15(11-20)17(22)21-8-7-13-5-4-6-16(19)9-14(13)12-21/h10,13-14,16H,4-9,12H2,1-3H3/b15-10+
InChIKeyDEWHWRBTNOJLLO-XNTDXEJSSA-N
MW414.33 g/mol
LogP4.32
Rot. Bonds1

About (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

(E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 177321798) has the molecular formula C18H27IN2O and a molecular weight of 414.33 g/mol. Its IUPAC name is (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
PubChem CID177321798
Molecular FormulaC18H27IN2O
Molecular Weight414.33 g/mol
Exact Mass414.12
IUPAC Name(E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC2CCCC(I)CC2C1
InChIInChI=1S/C18H27IN2O/c1-18(2,3)10-15(11-20)17(22)21-8-7-13-5-4-6-16(19)9-14(13)12-21/h10,13-14,16H,4-9,12H2,1-3H3/b15-10+
InChIKeyDEWHWRBTNOJLLO-XNTDXEJSSA-N
XLogP4.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (CID 177321798) is (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(\C#N)C(=O)N1CCC2CCCC(I)CC2C1.
What is the InChIKey of (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is DEWHWRBTNOJLLO-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H27IN2O/c1-18(2,3)10-15(11-20)17(22)21-8-7-13-5-4-6-16(19)9-14(13)12-21/h10,13-14,16H,4-9,12H2,1-3H3/b15-10+.
What are the key properties of (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
(E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 414.33 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177321798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).