methyl 2-(4-nitroanilino)-2-oxoacetate

C9H8N2O5 — CID 12778881

IUPACmethyl 2-(4-nitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O5/c1-16-9(13)8(12)10-6-2-4-7(5-3-6)11(14)15/h2-5H,1H3,(H,10,12)
InChIKeyPDDBPXGPWGUPHI-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.71
Rot. Bonds2

About methyl 2-(4-nitroanilino)-2-oxoacetate

methyl 2-(4-nitroanilino)-2-oxoacetate (PubChem CID 12778881) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is methyl 2-(4-nitroanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-nitroanilino)-2-oxoacetate
PubChem CID12778881
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Namemethyl 2-(4-nitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O5/c1-16-9(13)8(12)10-6-2-4-7(5-3-6)11(14)15/h2-5H,1H3,(H,10,12)
InChIKeyPDDBPXGPWGUPHI-UHFFFAOYSA-N
XLogP0.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
(E)-N-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6112838
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide
CID 176517020
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 2208554
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitroanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-nitroanilino)-2-oxoacetate (CID 12778881) is methyl 2-(4-nitroanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-nitroanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-nitroanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitroanilino)-2-oxoacetate?
The InChIKey is PDDBPXGPWGUPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c1-16-9(13)8(12)10-6-2-4-7(5-3-6)11(14)15/h2-5H,1H3,(H,10,12).
What are the key properties of methyl 2-(4-nitroanilino)-2-oxoacetate?
methyl 2-(4-nitroanilino)-2-oxoacetate has a molecular weight of 224.17 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitroanilino)-2-oxoacetate is sourced from PubChem (CID 12778881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).