2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid

C12H15N3O5 — CID 62819076

IUPAC2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-12(2,11(17)18)14(3)8-5-4-7(10(13)16)6-9(8)15(19)20/h4-6H,1-3H3,(H2,13,16)(H,17,18)
InChIKeyNCBRZUNYEUKAHR-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.99
Rot. Bonds5

About 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid

2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 62819076) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID62819076
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCN(c1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-12(2,11(17)18)14(3)8-5-4-7(10(13)16)6-9(8)15(19)20/h4-6H,1-3H3,(H2,13,16)(H,17,18)
InChIKeyNCBRZUNYEUKAHR-UHFFFAOYSA-N
XLogP0.99
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
2-(4-carbamoyl-2-chloro-N-methylanilino)-2-methylpropanoic acid
CID 55182543
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
ethane;4-methyl-3-nitrobenzamide
CID 143806264
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid (CID 62819076) is 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid is CN(c1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is NCBRZUNYEUKAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(2,11(17)18)14(3)8-5-4-7(10(13)16)6-9(8)15(19)20/h4-6H,1-3H3,(H2,13,16)(H,17,18).
What are the key properties of 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid?
2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 62819076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).