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

C15H13N3O — CID 45483829

IUPAC5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)CC/C2=N/O
InChIInChI=1S/C15H13N3O/c1-18-12(9-16)4-7-15(18)11-2-5-13-10(8-11)3-6-14(13)17-19/h2,4-5,7-8,19H,3,6H2,1H3/b17-14-
InChIKeyQRUVBVHUNJLCPF-VKAVYKQESA-N
MW251.29 g/mol
LogP2.69
Rot. Bonds1

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

5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile (PubChem CID 45483829) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile
PubChem CID45483829
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)CC/C2=N/O
InChIInChI=1S/C15H13N3O/c1-18-12(9-16)4-7-15(18)11-2-5-13-10(8-11)3-6-14(13)17-19/h2,4-5,7-8,19H,3,6H2,1H3/b17-14-
InChIKeyQRUVBVHUNJLCPF-VKAVYKQESA-N
XLogP2.69
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.69
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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Related Compounds

1-methyl-5-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrrole-2-carbonitrile
CID 24987018
5-[(1E)-1-(hydroxyimino)-3-methyl-2,3-dihydro-1H-inden-5-yl]-1-methyl-1H-pyrrole-2-carbonitrile
CID 45483833
5-[(1E)-1-(hydroxyimino)-3,3-dimethyl-2,3-dihydro-1H-inden-5-yl]-1-methyl-1H-pyrrole-2-carbonitrile
CID 45483842
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350
5-{4-[(1E)-N-hydroxy-2,2-dimethylpropanimidoyl]-phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862352
5-[(5Z)-5-hydroxyimino-7,8-dihydro-6H-naphthalen-2-yl]-1-methylpyrrole-2-carbonitrile
CID 49862256
5-[4-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenyl]-1-methylpyrrole-2-carbonitrile
CID 49862351
3-(2-Ethenylphenyl)-1-methylpyrrole-2-carbonitrile
CID 177376780
1-[(2,5-Dimethylphenyl)methyl]pyrrole-2-carbonitrile
CID 4300303
2-(1-methyl-1H-pyrrol-2-yl)benzonitrile
CID 44606283
(2Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)prop-2-enenitrile
CID 875672
1-(1-Methylphenyl)-2-(2-cyano-1,5-dimethyl-4-pyrryl)perfluorocyclopentene
CID 102192768

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile (CID 45483829) is 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc2c(c1)CC/C2=N/O.
What is the InChIKey of 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is QRUVBVHUNJLCPF-VKAVYKQESA-N. The full InChI is InChI=1S/C15H13N3O/c1-18-12(9-16)4-7-15(18)11-2-5-13-10(8-11)3-6-14(13)17-19/h2,4-5,7-8,19H,3,6H2,1H3/b17-14-.
What are the key properties of 5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile?
5-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.69, 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-2,3-dihydroinden-5-yl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 45483829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).