dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate

C11H10ClNO6 — CID 70162891

IUPACdimethyl 2-(3-chloro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-18-10(14)8(11(15)19-2)6-4-3-5-7(12)9(6)13(16)17/h3-5,8H,1-2H3
InChIKeyNWFLDMABXKNYJM-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.68
Rot. Bonds4

About dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate

dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate (PubChem CID 70162891) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-chloro-2-nitrophenyl)propanedioate
PubChem CID70162891
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Namedimethyl 2-(3-chloro-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-18-10(14)8(11(15)19-2)6-4-3-5-7(12)9(6)13(16)17/h3-5,8H,1-2H3
InChIKeyNWFLDMABXKNYJM-UHFFFAOYSA-N
XLogP1.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Dimethyl 2-(2-nitrophenyl)malonate
CID 5192815
Dimethyl 2-allyl-2-(2-nitrophenyl)malonate
CID 3835800
Propanedioic acid, 2-(2-nitrophenyl)-, 1,3-diethyl ester
CID 12486450
2-(5-Chloro-2-nitrophenyl)acetic acid
CID 597995
Dimethyl 2-methyl-2-(2-nitrophenyl)malonate
CID 3724075
(4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester
CID 4655710
3-Chloro-2-nitrophenylacetic acid
CID 12008815
Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate
CID 10038811
Propanedioic acid, 2-(3-chloro-4-nitrophenyl)-2-methyl-, 1,3-diethyl ester
CID 12854241
2-(2-Fluoro-6-nitro-phenyl)-malonic acid dimethyl ester
CID 24824335
Dimethyl 2-(4-chloro-2-nitrophenyl)malonate
CID 2727544
Dimethyl 2-(2-chloro-6-nitrophenyl)malonate
CID 1480683

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate (CID 70162891) is dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate?
The InChIKey is NWFLDMABXKNYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-18-10(14)8(11(15)19-2)6-4-3-5-7(12)9(6)13(16)17/h3-5,8H,1-2H3.
What are the key properties of dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate?
dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate has a molecular weight of 287.66 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate is sourced from PubChem (CID 70162891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).