5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile

C16H15N3O — CID 45483833

IUPAC5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile
SMILESCC1C/C(=N/O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C16H15N3O/c1-10-7-15(18-20)13-5-3-11(8-14(10)13)16-6-4-12(9-17)19(16)2/h3-6,8,10,20H,7H2,1-2H3/b18-15-
InChIKeyKILRDCUJPOLGKG-SDXDJHTJSA-N
MW265.32 g/mol
LogP3.25
Rot. Bonds1

About 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile

5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile (PubChem CID 45483833) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile
PubChem CID45483833
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile
SMILESCC1C/C(=N/O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C16H15N3O/c1-10-7-15(18-20)13-5-3-11(8-14(10)13)16-6-4-12(9-17)19(16)2/h3-6,8,10,20H,7H2,1-2H3/b18-15-
InChIKeyKILRDCUJPOLGKG-SDXDJHTJSA-N
XLogP3.25
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile (CID 45483833) is 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile is CC1C/C(=N/O)c2ccc(-c3ccc(C#N)n3C)cc21.
What is the InChIKey of 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is KILRDCUJPOLGKG-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H15N3O/c1-10-7-15(18-20)13-5-3-11(8-14(10)13)16-6-4-12(9-17)19(16)2/h3-6,8,10,20H,7H2,1-2H3/b18-15-.
What are the key properties of 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 265.32 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-1-hydroxyimino-3-methyl-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 45483833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).