(2,6-dichloro-3-nitrophenyl) propanoate

C9H7Cl2NO4 — CID 70528775

IUPAC(2,6-dichloro-3-nitrophenyl) propanoate
SMILESCCC(=O)Oc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-2-7(13)16-9-5(10)3-4-6(8(9)11)12(14)15/h3-4H,2H2,1H3
InChIKeyJSCQYVIRFUECPB-UHFFFAOYSA-N
MW264.06 g/mol
LogP3.22
Rot. Bonds3

About (2,6-dichloro-3-nitrophenyl) propanoate

(2,6-dichloro-3-nitrophenyl) propanoate (PubChem CID 70528775) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is (2,6-dichloro-3-nitrophenyl) propanoate.

Molecular Properties

Compound Name(2,6-dichloro-3-nitrophenyl) propanoate
PubChem CID70528775
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Name(2,6-dichloro-3-nitrophenyl) propanoate
SMILESCCC(=O)Oc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-2-7(13)16-9-5(10)3-4-6(8(9)11)12(14)15/h3-4H,2H2,1H3
InChIKeyJSCQYVIRFUECPB-UHFFFAOYSA-N
XLogP3.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 53.22
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
CID 18946990
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
[2-[(2-methoxy-2-oxoacetyl)amino]-6-nitrophenyl] propanoate
CID 175282104

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3-nitrophenyl) propanoate?
The IUPAC name of (2,6-dichloro-3-nitrophenyl) propanoate (CID 70528775) is (2,6-dichloro-3-nitrophenyl) propanoate.
What is the SMILES notation for (2,6-dichloro-3-nitrophenyl) propanoate?
The canonical SMILES for (2,6-dichloro-3-nitrophenyl) propanoate is CCC(=O)Oc1c(Cl)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of (2,6-dichloro-3-nitrophenyl) propanoate?
The InChIKey is JSCQYVIRFUECPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c1-2-7(13)16-9-5(10)3-4-6(8(9)11)12(14)15/h3-4H,2H2,1H3.
What are the key properties of (2,6-dichloro-3-nitrophenyl) propanoate?
(2,6-dichloro-3-nitrophenyl) propanoate has a molecular weight of 264.06 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-3-nitrophenyl) propanoate is sourced from PubChem (CID 70528775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).