2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile

C14H8Cl2N2O3 — CID 13409052

IUPAC2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1Cl
InChIInChI=1S/C14H8Cl2N2O3/c15-13-9(7-8-17)1-6-12(14(13)16)21-11-4-2-10(3-5-11)18(19)20/h1-6H,7H2
InChIKeyIYSHNXIMNRVEKM-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.76
Rot. Bonds4

About 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile

2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile (PubChem CID 13409052) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile
PubChem CID13409052
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1Cl
InChIInChI=1S/C14H8Cl2N2O3/c15-13-9(7-8-17)1-6-12(14(13)16)21-11-4-2-10(3-5-11)18(19)20/h1-6H,7H2
InChIKeyIYSHNXIMNRVEKM-UHFFFAOYSA-N
XLogP4.76
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.76
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

2,3-dichloro-1-methoxy-4-(4-nitrophenoxy)benzene
CID 13145675
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-(chloromethyl)-4-fluoro-1-(4-nitrophenoxy)benzene
CID 54915564
2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
CID 2797579
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
[5-bromo-2-(4-nitrophenoxy)phenyl]methanol
CID 103600418
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile (CID 13409052) is 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile is N#CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile?
The InChIKey is IYSHNXIMNRVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c15-13-9(7-8-17)1-6-12(14(13)16)21-11-4-2-10(3-5-11)18(19)20/h1-6H,7H2.
What are the key properties of 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile?
2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(4-nitrophenoxy)phenyl]acetonitrile is sourced from PubChem (CID 13409052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).