5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione

C7H7N3O4 — CID 170447636

IUPAC5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione
SMILESC=CCn1c(=O)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C7H7N3O4/c1-2-3-9-6(11)5(10(13)14)4-8-7(9)12/h2,4H,1,3H2,(H,8,12)
InChIKeyQHHHPOUUSJTCCA-UHFFFAOYSA-N
MW197.15 g/mol
LogP-0.37
Rot. Bonds3

About 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione

5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione (PubChem CID 170447636) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione
PubChem CID170447636
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione
SMILESC=CCn1c(=O)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C7H7N3O4/c1-2-3-9-6(11)5(10(13)14)4-8-7(9)12/h2,4H,1,3H2,(H,8,12)
InChIKeyQHHHPOUUSJTCCA-UHFFFAOYSA-N
XLogP-0.37
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione (CID 170447636) is 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione is C=CCn1c(=O)[nH]cc([N+](=O)[O-])c1=O.
What is the InChIKey of 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione?
The InChIKey is QHHHPOUUSJTCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c1-2-3-9-6(11)5(10(13)14)4-8-7(9)12/h2,4H,1,3H2,(H,8,12).
What are the key properties of 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione?
5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione has a molecular weight of 197.15 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170447636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).