1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate

C12H12ClNO7 — CID 70046550

IUPAC1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H12ClNO7/c1-3-20-12(16)10(11(15)19-2)21-9-5-4-7(13)6-8(9)14(17)18/h4-6,10H,3H2,1-2H3
InChIKeyUKMLEAWCFIOAPY-UHFFFAOYSA-N
MW317.68 g/mol
LogP1.73
Rot. Bonds6

About 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate

1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate (PubChem CID 70046550) has the molecular formula C12H12ClNO7 and a molecular weight of 317.68 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
PubChem CID70046550
Molecular FormulaC12H12ClNO7
Molecular Weight317.68 g/mol
Exact Mass317.03
IUPAC Name1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H12ClNO7/c1-3-20-12(16)10(11(15)19-2)21-9-5-4-7(13)6-8(9)14(17)18/h4-6,10H,3H2,1-2H3
InChIKeyUKMLEAWCFIOAPY-UHFFFAOYSA-N
XLogP1.73
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.68
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
2-(4-chloro-2-nitrophenoxy)-3-methoxypropanehydrazide
CID 103229241
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate (CID 70046550) is 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate is CCOC(=O)C(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate?
The InChIKey is UKMLEAWCFIOAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO7/c1-3-20-12(16)10(11(15)19-2)21-9-5-4-7(13)6-8(9)14(17)18/h4-6,10H,3H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate?
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate has a molecular weight of 317.68 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate is sourced from PubChem (CID 70046550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).