(4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one

C9H11N3O2 — CID 70684902

IUPAC(4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one
SMILESCn1ccc2c1C(=O)NCC/C2=N\O
InChIInChI=1S/C9H11N3O2/c1-12-5-3-6-7(11-14)2-4-10-9(13)8(6)12/h3,5,14H,2,4H2,1H3,(H,10,13)/b11-7+
InChIKeyRVQBJBPPCFJMMT-YRNVUSSQSA-N
MW193.21 g/mol
LogP0.34
Rot. Bonds

About (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one

(4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one (PubChem CID 70684902) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name(4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one
PubChem CID70684902
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name(4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one
SMILESCn1ccc2c1C(=O)NCC/C2=N\O
InChIInChI=1S/C9H11N3O2/c1-12-5-3-6-7(11-14)2-4-10-9(13)8(6)12/h3,5,14H,2,4H2,1H3,(H,10,13)/b11-7+
InChIKeyRVQBJBPPCFJMMT-YRNVUSSQSA-N
XLogP0.34
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one?
The IUPAC name of (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one (CID 70684902) is (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one is Cn1ccc2c1C(=O)NCC/C2=N\O.
What is the InChIKey of (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one?
The InChIKey is RVQBJBPPCFJMMT-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-12-5-3-6-7(11-14)2-4-10-9(13)8(6)12/h3,5,14H,2,4H2,1H3,(H,10,13)/b11-7+.
What are the key properties of (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one?
(4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one has a molecular weight of 193.21 g/mol, XLogP of 0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-hydroxyimino-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 70684902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).