5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile

C17H17N3O — CID 45483842

IUPAC5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C/C2=N/O
InChIInChI=1S/C17H17N3O/c1-17(2)9-15(19-21)13-6-4-11(8-14(13)17)16-7-5-12(10-18)20(16)3/h4-8,21H,9H2,1-3H3/b19-15-
InChIKeyLMKPBKZHGVGOGJ-CYVLTUHYSA-N
MW279.34 g/mol
LogP3.42
Rot. Bonds1

About 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile

5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile (PubChem CID 45483842) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile
PubChem CID45483842
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C/C2=N/O
InChIInChI=1S/C17H17N3O/c1-17(2)9-15(19-21)13-6-4-11(8-14(13)17)16-7-5-12(10-18)20(16)3/h4-8,21H,9H2,1-3H3/b19-15-
InChIKeyLMKPBKZHGVGOGJ-CYVLTUHYSA-N
XLogP3.42
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.42
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-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile (CID 45483842) is 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C/C2=N/O.
What is the InChIKey of 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is LMKPBKZHGVGOGJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-17(2)9-15(19-21)13-6-4-11(8-14(13)17)16-7-5-12(10-18)20(16)3/h4-8,21H,9H2,1-3H3/b19-15-.
What are the key properties of 5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile?
5-[(1Z)-1-hydroxyimino-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.42, 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-3,3-dimethyl-2H-inden-5-yl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 45483842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).