acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile

C10H8Cl2N2O5 — CID 162332755

IUPACacetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
SMILESCC(=O)O.N#CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H4Cl2N2O3.C2H4O2/c9-6-3-5(12(13)14)4-7(10)8(6)15-2-1-11;1-2(3)4/h3-4H,2H2;1H3,(H,3,4)
InChIKeyBDMUDHMMMOOLIW-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.89
Rot. Bonds3

About acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile

acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile (PubChem CID 162332755) has the molecular formula C10H8Cl2N2O5 and a molecular weight of 307.09 g/mol. Its IUPAC name is acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile.

Molecular Properties

Compound Nameacetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
PubChem CID162332755
Molecular FormulaC10H8Cl2N2O5
Molecular Weight307.09 g/mol
Exact Mass305.98
IUPAC Nameacetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
SMILESCC(=O)O.N#CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H4Cl2N2O3.C2H4O2/c9-6-3-5(12(13)14)4-7(10)8(6)15-2-1-11;1-2(3)4/h3-4H,2H2;1H3,(H,3,4)
InChIKeyBDMUDHMMMOOLIW-UHFFFAOYSA-N
XLogP2.89
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 62098636
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
4-(2,6-dichloro-4-nitrophenoxy)butanehydrazide
CID 63569444
1-cyclopentyl-2-(2,6-dichloro-4-nitrophenoxy)ethanone
CID 104752005

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile?
The IUPAC name of acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile (CID 162332755) is acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile.
What is the SMILES notation for acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile?
The canonical SMILES for acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile is CC(=O)O.N#CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile?
The InChIKey is BDMUDHMMMOOLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O3.C2H4O2/c9-6-3-5(12(13)14)4-7(10)8(6)15-2-1-11;1-2(3)4/h3-4H,2H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile?
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile has a molecular weight of 307.09 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile is sourced from PubChem (CID 162332755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).