2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine

C14H8BrN3O3 — CID 61147517

IUPAC2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Oc2ccc3ccccc3c2Br)nc1
InChIInChI=1S/C14H8BrN3O3/c15-13-11-4-2-1-3-9(11)5-6-12(13)21-14-16-7-10(8-17-14)18(19)20/h1-8H
InChIKeyDQTXSWJSNWFQGP-UHFFFAOYSA-N
MW346.14 g/mol
LogP4.09
Rot. Bonds3

About 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine

2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine (PubChem CID 61147517) has the molecular formula C14H8BrN3O3 and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine.

Molecular Properties

Compound Name2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine
PubChem CID61147517
Molecular FormulaC14H8BrN3O3
Molecular Weight346.14 g/mol
Exact Mass344.97
IUPAC Name2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Oc2ccc3ccccc3c2Br)nc1
InChIInChI=1S/C14H8BrN3O3/c15-13-11-4-2-1-3-9(11)5-6-12(13)21-14-16-7-10(8-17-14)18(19)20/h1-8H
InChIKeyDQTXSWJSNWFQGP-UHFFFAOYSA-N
XLogP4.09
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 54.09
H-Bond Donors ≤ 50
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 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine?
The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine (CID 61147517) is 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine.
What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine?
The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine is O=[N+]([O-])c1cnc(Oc2ccc3ccccc3c2Br)nc1.
What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine?
The InChIKey is DQTXSWJSNWFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O3/c15-13-11-4-2-1-3-9(11)5-6-12(13)21-14-16-7-10(8-17-14)18(19)20/h1-8H.
What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine?
2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine has a molecular weight of 346.14 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine is sourced from PubChem (CID 61147517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).