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

C12H13ClN2O5 — CID 114900250

IUPAC2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-12(11(17)18,10(16)14-2)6-7-3-4-8(15(19)20)5-9(7)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNWQBHRQZBLXSPZ-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.63
Rot. Bonds5

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

2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid (PubChem CID 114900250) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
PubChem CID114900250
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
SMILESCNC(=O)C(C)(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-12(11(17)18,10(16)14-2)6-7-3-4-8(15(19)20)5-9(7)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNWQBHRQZBLXSPZ-UHFFFAOYSA-N
XLogP1.63
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid (CID 114900250) is 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid is CNC(=O)C(C)(Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
The InChIKey is NWQBHRQZBLXSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-12(11(17)18,10(16)14-2)6-7-3-4-8(15(19)20)5-9(7)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid?
2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid has a molecular weight of 300.70 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 114900250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).