2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile

C11H5ClN4O3 — CID 107545722

IUPAC2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H5ClN4O3/c12-7-1-2-10(9(5-7)16(17)18)19-11-14-4-3-8(6-13)15-11/h1-5H
InChIKeyZIXZBSMGBXLJCN-UHFFFAOYSA-N
MW276.64 g/mol
LogP2.70
Rot. Bonds3

About 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile

2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile (PubChem CID 107545722) has the molecular formula C11H5ClN4O3 and a molecular weight of 276.64 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile
PubChem CID107545722
Molecular FormulaC11H5ClN4O3
Molecular Weight276.64 g/mol
Exact Mass276.01
IUPAC Name2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H5ClN4O3/c12-7-1-2-10(9(5-7)16(17)18)19-11-14-4-3-8(6-13)15-11/h1-5H
InChIKeyZIXZBSMGBXLJCN-UHFFFAOYSA-N
XLogP2.70
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.64
LogP ≤ 52.70
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

2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545938
2-(2,6-dichloro-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545900
4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884238
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-(5-chloro-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55156102
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545902
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
2-chloro-4-(4-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859653
5-(chloromethyl)-2-(4-chloro-2-nitrophenoxy)pyrimidine
CID 113387972
2-chloro-3-(4-chloro-2-nitrophenoxy)pyridine
CID 12569050
5-(bromomethyl)-2-(4-chloro-2-nitrophenoxy)pyrimidine
CID 107086310

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile (CID 107545722) is 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile is N#Cc1ccnc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile?
The InChIKey is ZIXZBSMGBXLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN4O3/c12-7-1-2-10(9(5-7)16(17)18)19-11-14-4-3-8(6-13)15-11/h1-5H.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile?
2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile has a molecular weight of 276.64 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).