methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate

C10H9Cl2NO4 — CID 21327869

IUPACmethyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9Cl2NO4/c1-17-10(14)8(12)5-6-7(11)3-2-4-9(6)13(15)16/h2-4,8H,5H2,1H3
InChIKeyMJEKHXPRJHVUTE-UHFFFAOYSA-N
MW278.09 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate

methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate (PubChem CID 21327869) has the molecular formula C10H9Cl2NO4 and a molecular weight of 278.09 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
PubChem CID21327869
Molecular FormulaC10H9Cl2NO4
Molecular Weight278.09 g/mol
Exact Mass276.99
IUPAC Namemethyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9Cl2NO4/c1-17-10(14)8(12)5-6-7(11)3-2-4-9(6)13(15)16/h2-4,8H,5H2,1H3
InChIKeyMJEKHXPRJHVUTE-UHFFFAOYSA-N
XLogP2.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.57
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-methyl-6-nitrophenyl)propanoate
CID 83194876
methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
CID 83193867
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 63747177

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate (CID 21327869) is methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate is COC(=O)C(Cl)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate?
The InChIKey is MJEKHXPRJHVUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO4/c1-17-10(14)8(12)5-6-7(11)3-2-4-9(6)13(15)16/h2-4,8H,5H2,1H3.
What are the key properties of methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate?
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate has a molecular weight of 278.09 g/mol, XLogP of 2.57, 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-chloro-6-nitrophenyl)propanoate is sourced from PubChem (CID 21327869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).