ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate

C13H16ClNO5 — CID 142017740

IUPACethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate
SMILESCC.COC(=O)C(=O)Cc1c(C)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO5.C2H6/c1-6-3-7(12)4-9(13(16)17)8(6)5-10(14)11(15)18-2;1-2/h3-4H,5H2,1-2H3;1-2H3
InChIKeyIRPVKOPCRBECDS-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.87
Rot. Bonds4

About ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate

ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate (PubChem CID 142017740) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate
PubChem CID142017740
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Nameethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate
SMILESCC.COC(=O)C(=O)Cc1c(C)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO5.C2H6/c1-6-3-7(12)4-9(13(16)17)8(6)5-10(14)11(15)18-2;1-2/h3-4H,5H2,1-2H3;1-2H3
InChIKeyIRPVKOPCRBECDS-UHFFFAOYSA-N
XLogP2.87
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(2,4-dichloro-6-nitrophenyl)propanoate
CID 83193867
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
CID 54049022
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate?
The IUPAC name of ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate (CID 142017740) is ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate.
What is the SMILES notation for ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate?
The canonical SMILES for ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate is CC.COC(=O)C(=O)Cc1c(C)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate?
The InChIKey is IRPVKOPCRBECDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5.C2H6/c1-6-3-7(12)4-9(13(16)17)8(6)5-10(14)11(15)18-2;1-2/h3-4H,5H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate?
ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate has a molecular weight of 301.73 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate is sourced from PubChem (CID 142017740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).