methyl 3-(2-chloro-4-nitrophenyl)propanoate

C10H10ClNO4 — CID 70066085

IUPACmethyl 3-(2-chloro-4-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-16-10(13)5-3-7-2-4-8(12(14)15)6-9(7)11/h2,4,6H,3,5H2,1H3
InChIKeyWMDXXDOMZCBWRD-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-(2-chloro-4-nitrophenyl)propanoate

methyl 3-(2-chloro-4-nitrophenyl)propanoate (PubChem CID 70066085) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-nitrophenyl)propanoate
PubChem CID70066085
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Namemethyl 3-(2-chloro-4-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClNO4/c1-16-10(13)5-3-7-2-4-8(12(14)15)6-9(7)11/h2,4,6H,3,5H2,1H3
InChIKeyWMDXXDOMZCBWRD-UHFFFAOYSA-N
XLogP2.35
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
CID 15535061

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-nitrophenyl)propanoate?
The IUPAC name of methyl 3-(2-chloro-4-nitrophenyl)propanoate (CID 70066085) is methyl 3-(2-chloro-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-(2-chloro-4-nitrophenyl)propanoate is COC(=O)CCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-nitrophenyl)propanoate?
The InChIKey is WMDXXDOMZCBWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-16-10(13)5-3-7-2-4-8(12(14)15)6-9(7)11/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-(2-chloro-4-nitrophenyl)propanoate?
methyl 3-(2-chloro-4-nitrophenyl)propanoate has a molecular weight of 243.65 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-nitrophenyl)propanoate is sourced from PubChem (CID 70066085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).