3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile

C11H7N5O3 — CID 80862765

IUPAC3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
SMILESN#Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C11H7N5O3/c12-5-7-2-1-3-8(4-7)19-11-9(16(17)18)10(13)14-6-15-11/h1-4,6H,(H2,13,14,15)
InChIKeySEJWCJYWVRQPFH-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.63
Rot. Bonds3

About 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile

3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile (PubChem CID 80862765) has the molecular formula C11H7N5O3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
PubChem CID80862765
Molecular FormulaC11H7N5O3
Molecular Weight257.21 g/mol
Exact Mass257.05
IUPAC Name3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
SMILESN#Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C11H7N5O3/c12-5-7-2-1-3-8(4-7)19-11-9(16(17)18)10(13)14-6-15-11/h1-4,6H,(H2,13,14,15)
InChIKeySEJWCJYWVRQPFH-UHFFFAOYSA-N
XLogP1.63
TPSA127.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
CID 80876502
6-(3-chloro-4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80876132
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
3-(2-nitrophenoxy)benzonitrile
CID 9194888
6-[(2-methyl-3-pyridinyl)oxy]-5-nitropyrimidin-4-amine
CID 80883095
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
6-(4-methyl-2-nitrophenoxy)-5-nitropyrimidin-4-amine
CID 80879584
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
2-(3-cyanophenoxy)pyridine-3-carbonitrile
CID 24692068
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
6-(3-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80871465

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile (CID 80862765) is 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile is N#Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile?
The InChIKey is SEJWCJYWVRQPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3/c12-5-7-2-1-3-8(4-7)19-11-9(16(17)18)10(13)14-6-15-11/h1-4,6H,(H2,13,14,15).
What are the key properties of 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile?
3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile has a molecular weight of 257.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 80862765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).