methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate

C10H9Cl2NO4 — CID 139605264

IUPACmethyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)CC(Cl)(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9Cl2NO4/c1-17-9(14)6-10(11,12)7-2-4-8(5-3-7)13(15)16/h2-5H,6H2,1H3
InChIKeyRQWUPBQEZBMQMC-UHFFFAOYSA-N
MW278.09 g/mol
LogP2.79
Rot. Bonds4

About methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate

methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate (PubChem CID 139605264) has the molecular formula C10H9Cl2NO4 and a molecular weight of 278.09 g/mol. Its IUPAC name is methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
PubChem CID139605264
Molecular FormulaC10H9Cl2NO4
Molecular Weight278.09 g/mol
Exact Mass276.99
IUPAC Namemethyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)CC(Cl)(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9Cl2NO4/c1-17-9(14)6-10(11,12)7-2-4-8(5-3-7)13(15)16/h2-5H,6H2,1H3
InChIKeyRQWUPBQEZBMQMC-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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

dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
CID 11118640
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
CID 142273751
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
4-bromo-4-(4-nitrophenyl)pentan-2-one
CID 11000620
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate (CID 139605264) is methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate is COC(=O)CC(Cl)(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate?
The InChIKey is RQWUPBQEZBMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO4/c1-17-9(14)6-10(11,12)7-2-4-8(5-3-7)13(15)16/h2-5H,6H2,1H3.
What are the key properties of methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate?
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate has a molecular weight of 278.09 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 139605264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).