6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile

C16H12BrN3O4 — CID 6105196

IUPAC6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(/C=C/c2ccc(Br)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H12BrN3O4/c1-24-9-13-12(8-18)16(21)19-14(15(13)20(22)23)7-4-10-2-5-11(17)6-3-10/h2-7H,9H2,1H3,(H,19,21)/b7-4+
InChIKeyVHAPFLHEMZJJGA-QPJJXVBHSA-N
MW390.19 g/mol
LogP3.23
Rot. Bonds5

About 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile

6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 6105196) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID6105196
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Name6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOCc1c([N+](=O)[O-])c(/C=C/c2ccc(Br)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H12BrN3O4/c1-24-9-13-12(8-18)16(21)19-14(15(13)20(22)23)7-4-10-2-5-11(17)6-3-10/h2-7H,9H2,1H3,(H,19,21)/b7-4+
InChIKeyVHAPFLHEMZJJGA-QPJJXVBHSA-N
XLogP3.23
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile (CID 6105196) is 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is COCc1c([N+](=O)[O-])c(/C=C/c2ccc(Br)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is VHAPFLHEMZJJGA-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c1-24-9-13-12(8-18)16(21)19-14(15(13)20(22)23)7-4-10-2-5-11(17)6-3-10/h2-7H,9H2,1H3,(H,19,21)/b7-4+.
What are the key properties of 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile?
6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 390.19 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-bromophenyl)ethenyl]-4-(methoxymethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 6105196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).