7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione

C9H14N2O3 — CID 130019670

IUPAC7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1NCCC(=O)N2C(CO)CCC12
InChIInChI=1S/C9H14N2O3/c12-5-6-1-2-7-9(14)10-4-3-8(13)11(6)7/h6-7,12H,1-5H2,(H,10,14)
InChIKeyNBTDXEDXXITLPT-UHFFFAOYSA-N
MW198.22 g/mol
LogP-1.14
Rot. Bonds1

About 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione

7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 130019670) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID130019670
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1NCCC(=O)N2C(CO)CCC12
InChIInChI=1S/C9H14N2O3/c12-5-6-1-2-7-9(14)10-4-3-8(13)11(6)7/h6-7,12H,1-5H2,(H,10,14)
InChIKeyNBTDXEDXXITLPT-UHFFFAOYSA-N
XLogP-1.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 18338608
4-hydroxy-3-(2-oxoazetidin-1-yl)piperidin-2-one
CID 14808130
6-(hydroxymethyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 164875999
acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione
CID 123929692
3,4,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,6-dione
CID 123141221
(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one
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CID 59957181
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 78942549
1-ethyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 59752136
1-cyclopropyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115013568
(5R,6S)-5-hydroxy-6-(hydroxymethyl)azocan-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 130019670) is 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione is O=C1NCCC(=O)N2C(CO)CCC12.
What is the InChIKey of 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is NBTDXEDXXITLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c12-5-6-1-2-7-9(14)10-4-3-8(13)11(6)7/h6-7,12H,1-5H2,(H,10,14).
What are the key properties of 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione?
7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 198.22 g/mol, XLogP of -1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 130019670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).