4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile

C11H5ClN4O2 — CID 169489135

IUPAC4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(-c2cnc(Cl)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H5ClN4O2/c12-11-14-5-8(6-15-11)9-2-1-7(4-13)3-10(9)16(17)18/h1-3,5-6H
InChIKeyUPSUOSCCSCRZMU-UHFFFAOYSA-N
MW260.64 g/mol
LogP2.58
Rot. Bonds2

About 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile

4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile (PubChem CID 169489135) has the molecular formula C11H5ClN4O2 and a molecular weight of 260.64 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
PubChem CID169489135
Molecular FormulaC11H5ClN4O2
Molecular Weight260.64 g/mol
Exact Mass260.01
IUPAC Name4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(-c2cnc(Cl)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H5ClN4O2/c12-11-14-5-8(6-15-11)9-2-1-7(4-13)3-10(9)16(17)18/h1-3,5-6H
InChIKeyUPSUOSCCSCRZMU-UHFFFAOYSA-N
XLogP2.58
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.64
LogP ≤ 52.58
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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Related Compounds

4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
4-amino-3-nitrobenzonitrile
CID 595901
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
CID 80872949
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile
CID 16659306
4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
CID 20824755
3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
5-(2-chloropyrimidin-5-yl)pyridine-3-carbonitrile
CID 138673708
3-amino-4-nitrobenzonitrile
CID 11491982

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile (CID 169489135) is 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile is N#Cc1ccc(-c2cnc(Cl)nc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile?
The InChIKey is UPSUOSCCSCRZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN4O2/c12-11-14-5-8(6-15-11)9-2-1-7(4-13)3-10(9)16(17)18/h1-3,5-6H.
What are the key properties of 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile?
4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile has a molecular weight of 260.64 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 169489135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).