6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C16H14N4O4 — CID 17186583

IUPAC6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1C
InChIInChI=1S/C16H14N4O4/c1-9-10(11-5-3-4-6-13(11)19(9)2)7-8-12-14(20(23)24)15(21)18-16(22)17-12/h3-8H,1-2H3,(H2,17,18,21,22)/b8-7+
InChIKeyLAXSLZNMQLWJPM-BQYQJAHWSA-N
MW326.31 g/mol
LogP1.94
Rot. Bonds3

About 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 17186583) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID17186583
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1C
InChIInChI=1S/C16H14N4O4/c1-9-10(11-5-3-4-6-13(11)19(9)2)7-8-12-14(20(23)24)15(21)18-16(22)17-12/h3-8H,1-2H3,(H2,17,18,21,22)/b8-7+
InChIKeyLAXSLZNMQLWJPM-BQYQJAHWSA-N
XLogP1.94
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 17186583) is 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is Cc1c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1C.
What is the InChIKey of 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is LAXSLZNMQLWJPM-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9-10(11-5-3-4-6-13(11)19(9)2)7-8-12-14(20(23)24)15(21)18-16(22)17-12/h3-8H,1-2H3,(H2,17,18,21,22)/b8-7+.
What are the key properties of 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 326.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 17186583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).