2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate

C19H19N2O6- — CID 7446689

IUPAC2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate
SMILESCOC(=O)[C@H](C)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1c(C)cccc1C
InChIInChI=1S/C19H20N2O6/c1-11-6-5-7-12(2)17(11)20(13(3)19(24)27-4)18(23)15-10-14(21(25)26)8-9-16(15)22/h5-10,13,22H,1-4H3/p-1/t13-/m0/s1
InChIKeyWLZWMHIKUITGTA-ZDUSSCGKSA-M
MW371.37 g/mol
LogP2.49
Rot. Bonds5

About 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate

2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate (PubChem CID 7446689) has the molecular formula C19H19N2O6- and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate
PubChem CID7446689
Molecular FormulaC19H19N2O6-
Molecular Weight371.37 g/mol
Exact Mass371.12
IUPAC Name2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate
SMILESCOC(=O)[C@H](C)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1c(C)cccc1C
InChIInChI=1S/C19H20N2O6/c1-11-6-5-7-12(2)17(11)20(13(3)19(24)27-4)18(23)15-10-14(21(25)26)8-9-16(15)22/h5-10,13,22H,1-4H3/p-1/t13-/m0/s1
InChIKeyWLZWMHIKUITGTA-ZDUSSCGKSA-M
XLogP2.49
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate
CID 57190616
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
methyl 2-(2,6-dimethyl-N-(2-methylcyclopropanecarbonyl)anilino)propanoate
CID 110190068
methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate
CID 143030431
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
CID 7608833
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
CID 13209079
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate?
The IUPAC name of 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate (CID 7446689) is 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate?
The canonical SMILES for 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate is COC(=O)[C@H](C)N(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1c(C)cccc1C.
What is the InChIKey of 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate?
The InChIKey is WLZWMHIKUITGTA-ZDUSSCGKSA-M. The full InChI is InChI=1S/C19H20N2O6/c1-11-6-5-7-12(2)17(11)20(13(3)19(24)27-4)18(23)15-10-14(21(25)26)8-9-16(15)22/h5-10,13,22H,1-4H3/p-1/t13-/m0/s1.
What are the key properties of 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate?
2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate has a molecular weight of 371.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate is sourced from PubChem (CID 7446689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).