6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione

C8H10BrN3O4 — CID 23113324

IUPAC6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(CBr)c([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H10BrN3O4/c1-2-3-11-5(4-9)6(12(15)16)7(13)10-8(11)14/h2-4H2,1H3,(H,10,13,14)
InChIKeyNCKYZFYDNQVXMA-UHFFFAOYSA-N
MW292.09 g/mol
LogP0.75
Rot. Bonds4

About 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione

6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 23113324) has the molecular formula C8H10BrN3O4 and a molecular weight of 292.09 g/mol. Its IUPAC name is 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID23113324
Molecular FormulaC8H10BrN3O4
Molecular Weight292.09 g/mol
Exact Mass290.99
IUPAC Name6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(CBr)c([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H10BrN3O4/c1-2-3-11-5(4-9)6(12(15)16)7(13)10-8(11)14/h2-4H2,1H3,(H,10,13,14)
InChIKeyNCKYZFYDNQVXMA-UHFFFAOYSA-N
XLogP0.75
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione (CID 23113324) is 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1c(CBr)c([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is NCKYZFYDNQVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O4/c1-2-3-11-5(4-9)6(12(15)16)7(13)10-8(11)14/h2-4H2,1H3,(H,10,13,14).
What are the key properties of 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 292.09 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 23113324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).