2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid

C13H17N3O5 — CID 82991420

IUPAC2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1cc(C(N)=O)ccc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-4-15(13(2,3)12(18)19)10-7-8(11(14)17)5-6-9(10)16(20)21/h5-7H,4H2,1-3H3,(H2,14,17)(H,18,19)
InChIKeyATLZUNQZNLFASB-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.38
Rot. Bonds6

About 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid

2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 82991420) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID82991420
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1cc(C(N)=O)ccc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-4-15(13(2,3)12(18)19)10-7-8(11(14)17)5-6-9(10)16(20)21/h5-7H,4H2,1-3H3,(H2,14,17)(H,18,19)
InChIKeyATLZUNQZNLFASB-UHFFFAOYSA-N
XLogP1.38
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.38
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-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
CID 82995269
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
CID 62818391
3-ethyl-4-nitrobenzamide
CID 67525718
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
4-ethyl-3-nitrobenzamide
CID 57169483
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid (CID 82991420) is 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid is CCN(c1cc(C(N)=O)ccc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is ATLZUNQZNLFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-4-15(13(2,3)12(18)19)10-7-8(11(14)17)5-6-9(10)16(20)21/h5-7H,4H2,1-3H3,(H2,14,17)(H,18,19).
What are the key properties of 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82991420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).