dimethyl 2-(4-nitroanilino)propanedioate

C11H12N2O6 — CID 71335725

IUPACdimethyl 2-(4-nitroanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C11H12N2O6/c1-18-10(14)9(11(15)19-2)12-7-3-5-8(6-4-7)13(16)17/h3-6,9,12H,1-2H3
InChIKeyMFRDDOVKAKCNBJ-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.72
Rot. Bonds5

About dimethyl 2-(4-nitroanilino)propanedioate

dimethyl 2-(4-nitroanilino)propanedioate (PubChem CID 71335725) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is dimethyl 2-(4-nitroanilino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-nitroanilino)propanedioate
PubChem CID71335725
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Namedimethyl 2-(4-nitroanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C11H12N2O6/c1-18-10(14)9(11(15)19-2)12-7-3-5-8(6-4-7)13(16)17/h3-6,9,12H,1-2H3
InChIKeyMFRDDOVKAKCNBJ-UHFFFAOYSA-N
XLogP0.72
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
2-(4-nitroanilino)propanamide
CID 43400796
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-nitroanilino)propanedioate?
The IUPAC name of dimethyl 2-(4-nitroanilino)propanedioate (CID 71335725) is dimethyl 2-(4-nitroanilino)propanedioate.
What is the SMILES notation for dimethyl 2-(4-nitroanilino)propanedioate?
The canonical SMILES for dimethyl 2-(4-nitroanilino)propanedioate is COC(=O)C(Nc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-nitroanilino)propanedioate?
The InChIKey is MFRDDOVKAKCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-18-10(14)9(11(15)19-2)12-7-3-5-8(6-4-7)13(16)17/h3-6,9,12H,1-2H3.
What are the key properties of dimethyl 2-(4-nitroanilino)propanedioate?
dimethyl 2-(4-nitroanilino)propanedioate has a molecular weight of 268.23 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-nitroanilino)propanedioate is sourced from PubChem (CID 71335725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).