2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile

C15H11ClN2O3 — CID 62948840

IUPAC2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
SMILESCc1cc(C)c(Oc2ccc(C#N)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O3/c1-9-5-10(2)15(14(6-9)18(19)20)21-12-4-3-11(8-17)13(16)7-12/h3-7H,1-2H3
InChIKeyGSLFCPCJLSJWPW-UHFFFAOYSA-N
MW302.72 g/mol
LogP4.53
Rot. Bonds3

About 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile

2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile (PubChem CID 62948840) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
PubChem CID62948840
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
SMILESCc1cc(C)c(Oc2ccc(C#N)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O3/c1-9-5-10(2)15(14(6-9)18(19)20)21-12-4-3-11(8-17)13(16)7-12/h3-7H,1-2H3
InChIKeyGSLFCPCJLSJWPW-UHFFFAOYSA-N
XLogP4.53
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
6-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 64593817
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
5-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carboxylic acid
CID 115491121
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile
CID 107716757
2-chloro-4-[(5-chloro-2-nitrophenyl)methoxy]benzonitrile
CID 102724066

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile (CID 62948840) is 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile is Cc1cc(C)c(Oc2ccc(C#N)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile?
The InChIKey is GSLFCPCJLSJWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-9-5-10(2)15(14(6-9)18(19)20)21-12-4-3-11(8-17)13(16)7-12/h3-7H,1-2H3.
What are the key properties of 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile?
2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile has a molecular weight of 302.72 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile is sourced from PubChem (CID 62948840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).