2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid

C11H10ClNO6 — CID 113360324

IUPAC2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10ClNO6/c1-19-11(16)8(10(14)15)4-6-2-3-7(12)5-9(6)13(17)18/h2-3,5,8H,4H2,1H3,(H,14,15)
InChIKeyMVXXNFZVUMBDHL-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.66
Rot. Bonds5

About 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid

2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 113360324) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
PubChem CID113360324
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10ClNO6/c1-19-11(16)8(10(14)15)4-6-2-3-7(12)5-9(6)13(17)18/h2-3,5,8H,4H2,1H3,(H,14,15)
InChIKeyMVXXNFZVUMBDHL-UHFFFAOYSA-N
XLogP1.66
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid (CID 113360324) is 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is MVXXNFZVUMBDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-19-11(16)8(10(14)15)4-6-2-3-7(12)5-9(6)13(17)18/h2-3,5,8H,4H2,1H3,(H,14,15).
What are the key properties of 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 287.66 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 113360324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).