5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile

C11H6N4O2S — CID 115501653

IUPAC5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccncn1
InChIInChI=1S/C11H6N4O2S/c12-6-8-5-9(15(16)17)1-2-10(8)18-11-3-4-13-7-14-11/h1-5,7H
InChIKeyAKQRVUIUBBPYNL-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.41
Rot. Bonds3

About 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile

5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile (PubChem CID 115501653) has the molecular formula C11H6N4O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
PubChem CID115501653
Molecular FormulaC11H6N4O2S
Molecular Weight258.26 g/mol
Exact Mass258.02
IUPAC Name5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccncn1
InChIInChI=1S/C11H6N4O2S/c12-6-8-5-9(15(16)17)1-2-10(8)18-11-3-4-13-7-14-11/h1-5,7H
InChIKeyAKQRVUIUBBPYNL-UHFFFAOYSA-N
XLogP2.41
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
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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Related Compounds

5-(aminomethyl)-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 114063939
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113324328
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-cyano-4-nitrophenolate
CID 15373227
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
CID 9335833
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile?
The IUPAC name of 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile (CID 115501653) is 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile.
What is the SMILES notation for 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile?
The canonical SMILES for 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1ccncn1.
What is the InChIKey of 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile?
The InChIKey is AKQRVUIUBBPYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O2S/c12-6-8-5-9(15(16)17)1-2-10(8)18-11-3-4-13-7-14-11/h1-5,7H.
What are the key properties of 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile?
5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile has a molecular weight of 258.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile is sourced from PubChem (CID 115501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).