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

C12H12ClNO6 — CID 114899672

IUPAC2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H12ClNO6/c1-12(10(15)16,11(17)20-2)6-7-3-4-8(14(18)19)5-9(7)13/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyCQVVPUHBUJYYCF-UHFFFAOYSA-N
MW301.68 g/mol
LogP2.05
Rot. Bonds5

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

2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899672) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899672
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H12ClNO6/c1-12(10(15)16,11(17)20-2)6-7-3-4-8(14(18)19)5-9(7)13/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyCQVVPUHBUJYYCF-UHFFFAOYSA-N
XLogP2.05
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 52.05
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

2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900250
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate
CID 133350071
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899672) is 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is CQVVPUHBUJYYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO6/c1-12(10(15)16,11(17)20-2)6-7-3-4-8(14(18)19)5-9(7)13/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 301.68 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).