1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one

C10H14N2O — CID 145339607

IUPAC1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one
SMILESCC1CCc2c(ccn2C)NC1=O
InChIInChI=1S/C10H14N2O/c1-7-3-4-9-8(11-10(7)13)5-6-12(9)2/h5-7H,3-4H2,1-2H3,(H,11,13)
InChIKeyYICXVJJNUMOZHZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds

About 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one

1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one (PubChem CID 145339607) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one
PubChem CID145339607
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one
SMILESCC1CCc2c(ccn2C)NC1=O
InChIInChI=1S/C10H14N2O/c1-7-3-4-9-8(11-10(7)13)5-6-12(9)2/h5-7H,3-4H2,1-2H3,(H,11,13)
InChIKeyYICXVJJNUMOZHZ-UHFFFAOYSA-N
XLogP1.55
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one?
The IUPAC name of 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one (CID 145339607) is 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one is CC1CCc2c(ccn2C)NC1=O.
What is the InChIKey of 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one?
The InChIKey is YICXVJJNUMOZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-3-4-9-8(11-10(7)13)5-6-12(9)2/h5-7H,3-4H2,1-2H3,(H,11,13).
What are the key properties of 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one?
1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one has a molecular weight of 178.23 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4,6,7,8-tetrahydropyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 145339607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).