1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione

C9H11N3O5 — CID 106931061

IUPAC1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c13-8-7(12(15)16)3-11(9(14)10-8)5-17-4-6-1-2-6/h3,6H,1-2,4-5H2,(H,10,13,14)
InChIKeySZRLPORIHFLHCU-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.17
Rot. Bonds5

About 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione

1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione (PubChem CID 106931061) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione
PubChem CID106931061
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c13-8-7(12(15)16)3-11(9(14)10-8)5-17-4-6-1-2-6/h3,6H,1-2,4-5H2,(H,10,13,14)
InChIKeySZRLPORIHFLHCU-UHFFFAOYSA-N
XLogP-0.17
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione (CID 106931061) is 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(COCC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is SZRLPORIHFLHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-8-7(12(15)16)3-11(9(14)10-8)5-17-4-6-1-2-6/h3,6H,1-2,4-5H2,(H,10,13,14).
What are the key properties of 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione?
1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 241.20 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 106931061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).