ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen

C13H26N2 — CID 156725955

IUPACethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen
SMILESCC.CC.Cc1cc2c([nH]1)=NCCCC=2.[H][H]
InChIInChI=1S/C9H12N2.2C2H6.H2/c1-7-6-8-4-2-3-5-10-9(8)11-7;2*1-2;/h4,6H,2-3,5H2,1H3,(H,10,11);2*1-2H3;1H
InChIKeyMBQOTPUGGHIGBX-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.82
Rot. Bonds

About ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen

ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen (PubChem CID 156725955) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen
PubChem CID156725955
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Nameethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen
SMILESCC.CC.Cc1cc2c([nH]1)=NCCCC=2.[H][H]
InChIInChI=1S/C9H12N2.2C2H6.H2/c1-7-6-8-4-2-3-5-10-9(8)11-7;2*1-2;/h4,6H,2-3,5H2,1H3,(H,10,11);2*1-2H3;1H
InChIKeyMBQOTPUGGHIGBX-UHFFFAOYSA-N
XLogP2.82
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-2-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 142309044
(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine
CID 155197853
5-Methyl-2,6-dihydropyrrolo[2,3-b]pyrrole
CID 70640497
2-tert-butyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89000850
2-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89230064
2-But-1-en-2-yl-6-propan-2-yl-1,4-dihydropyrimidine
CID 90865640
5-ethyl-3-methylidene-N-prop-1-en-2-ylpyrrol-2-amine
CID 123749804
4-Chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123926233
(4R)-6-methyl-2-[(E)-pent-2-en-3-yl]-4-prop-2-enyl-1,4-dihydropyrimidine
CID 129208626
N-[(Z)-hept-3-en-3-yl]-3,4-dihydro-2H-pyrrol-5-amine
CID 132001887
(Z)-N'-methyl-4-methylidene-N-prop-1-en-2-ylhex-2-enimidamide
CID 132125351
N-[(1E)-1-cyclopenta-1,3-dien-1-yl-2-methylbuta-1,3-dienyl]-N'-methylethanimidamide
CID 132127354

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen?
The IUPAC name of ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen (CID 156725955) is ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen.
What is the SMILES notation for ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen?
The canonical SMILES for ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen is CC.CC.Cc1cc2c([nH]1)=NCCCC=2.[H][H].
What is the InChIKey of ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen?
The InChIKey is MBQOTPUGGHIGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.2C2H6.H2/c1-7-6-8-4-2-3-5-10-9(8)11-7;2*1-2;/h4,6H,2-3,5H2,1H3,(H,10,11);2*1-2H3;1H.
What are the key properties of ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen?
ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen has a molecular weight of 210.36 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen is sourced from PubChem (CID 156725955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).