methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate

C10H8Cl3NO4 — CID 83193867

IUPACmethyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8Cl3NO4/c1-18-10(15)8(13)4-6-7(12)2-5(11)3-9(6)14(16)17/h2-3,8H,4H2,1H3
InChIKeyWMBNZPYDEKDUEB-UHFFFAOYSA-N
MW312.54 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate

methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate (PubChem CID 83193867) has the molecular formula C10H8Cl3NO4 and a molecular weight of 312.54 g/mol. Its IUPAC name is methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
PubChem CID83193867
Molecular FormulaC10H8Cl3NO4
Molecular Weight312.54 g/mol
Exact Mass310.95
IUPAC Namemethyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8Cl3NO4/c1-18-10(15)8(13)4-6-7(12)2-5(11)3-9(6)14(16)17/h2-3,8H,4H2,1H3
InChIKeyWMBNZPYDEKDUEB-UHFFFAOYSA-N
XLogP3.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.54
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
CID 54049022
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate
CID 142017740
methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
CID 43538092

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate (CID 83193867) is methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate is COC(=O)C(Cl)Cc1c(Cl)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate?
The InChIKey is WMBNZPYDEKDUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO4/c1-18-10(15)8(13)4-6-7(12)2-5(11)3-9(6)14(16)17/h2-3,8H,4H2,1H3.
What are the key properties of methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate?
methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate has a molecular weight of 312.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate is sourced from PubChem (CID 83193867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).