4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine

C9H11N3 — CID 163915546

IUPAC4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine
SMILESCC1(C)C=c2[nH]ccc2=NC=N1
InChIInChI=1S/C9H11N3/c1-9(2)5-8-7(3-4-10-8)11-6-12-9/h3-6,10H,1-2H3
InChIKeyQVXREMRTDQTPQJ-UHFFFAOYSA-N
MW161.21 g/mol
LogP0.24
Rot. Bonds

About 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine

4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine (PubChem CID 163915546) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine.

Molecular Properties

Compound Name4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine
PubChem CID163915546
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine
SMILESCC1(C)C=c2[nH]ccc2=NC=N1
InChIInChI=1S/C9H11N3/c1-9(2)5-8-7(3-4-10-8)11-6-12-9/h3-6,10H,1-2H3
InChIKeyQVXREMRTDQTPQJ-UHFFFAOYSA-N
XLogP0.24
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-1H-pyrrolo[3,2-b]azepine
CID 70309809
7-Methyl-1,7-dihydropyrrolo[3,2-b]azepine
CID 137252694
5,5-dimethyl-1H-pyrrolo[3,2-b]azepine;ethane
CID 143593367
5-N,5-dimethylazepine-2,5-diamine
CID 163776764

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine?
The IUPAC name of 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine (CID 163915546) is 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine.
What is the SMILES notation for 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine?
The canonical SMILES for 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine is CC1(C)C=c2[nH]ccc2=NC=N1.
What is the InChIKey of 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine?
The InChIKey is QVXREMRTDQTPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-9(2)5-8-7(3-4-10-8)11-6-12-9/h3-6,10H,1-2H3.
What are the key properties of 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine?
4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine has a molecular weight of 161.21 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6H-pyrrolo[3,2-d][1,3]diazepine is sourced from PubChem (CID 163915546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).