5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane

C12H18N2 — CID 143593367

IUPAC5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane
SMILESCC.CC1(C)C=CC=c2[nH]ccc2=N1
InChIInChI=1S/C10H12N2.C2H6/c1-10(2)6-3-4-8-9(12-10)5-7-11-8;1-2/h3-7,11H,1-2H3;1-2H3
InChIKeyJZFZKPYGXGSSGB-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.79
Rot. Bonds

About 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane

5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane (PubChem CID 143593367) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane.

Molecular Properties

Compound Name5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane
PubChem CID143593367
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane
SMILESCC.CC1(C)C=CC=c2[nH]ccc2=N1
InChIInChI=1S/C10H12N2.C2H6/c1-10(2)6-3-4-8-9(12-10)5-7-11-8;1-2/h3-7,11H,1-2H3;1-2H3
InChIKeyJZFZKPYGXGSSGB-UHFFFAOYSA-N
XLogP1.79
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-Methyl-7-(methylimino)-1,3,5-cycloheptatrien-1-amine
CID 939724
Pyrroloazocine
CID 137224559
Potassium propan-2-yl-(7-propan-2-ylazaniumylidenecyclohepta-1,3,5-trien-1-yl)azanide
CID 176421302
1H-cyclohepta[b]pyrazine
CID 68550528
5,5-dimethyl-1H-pyrrolo[3,2-b]azepine
CID 70309809
N,3-dimethyl-7-propan-2-ylimino-4-prop-1-en-2-ylcyclohepta-1,3,5-trien-1-amine
CID 123740090
3,8-Diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
CID 129201220
2,6-dimethyl-8H-pyrido[2,3-c]azepine
CID 131966672
(3E)-2-ethenylimino-N-methylhexa-3,5-dien-3-amine
CID 132107202
7-Methyl-1,7-dihydropyrrolo[3,2-b]azepine
CID 137252694
(3Z)-2-ethenylimino-N-(2-methylbutan-2-yl)hexa-3,5-dien-1-amine
CID 137549103
1,5-Dihydropyrrolo[3,2-b]azepine
CID 142049595

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane?
The IUPAC name of 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane (CID 143593367) is 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane.
What is the SMILES notation for 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane?
The canonical SMILES for 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane is CC.CC1(C)C=CC=c2[nH]ccc2=N1.
What is the InChIKey of 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane?
The InChIKey is JZFZKPYGXGSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.C2H6/c1-10(2)6-3-4-8-9(12-10)5-7-11-8;1-2/h3-7,11H,1-2H3;1-2H3.
What are the key properties of 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane?
5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane has a molecular weight of 190.29 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane is sourced from PubChem (CID 143593367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).