2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid

C12H15N3O5 — CID 82995269

IUPAC2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-3-8(12(17)18)14(2)10-6-7(11(13)16)4-5-9(10)15(19)20/h4-6,8H,3H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyIBLLLRHADHEJRC-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.99
Rot. Bonds6

About 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid

2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid (PubChem CID 82995269) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
PubChem CID82995269
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-3-8(12(17)18)14(2)10-6-7(11(13)16)4-5-9(10)15(19)20/h4-6,8H,3H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyIBLLLRHADHEJRC-UHFFFAOYSA-N
XLogP0.99
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid
CID 55182350
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
3-ethyl-4-nitrobenzamide
CID 67525718
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82995817
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
CID 82995593
4-ethyl-3-nitrobenzamide
CID 57169483
2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
CID 115507434
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid (CID 82995269) is 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid is CCC(C(=O)O)N(C)c1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid?
The InChIKey is IBLLLRHADHEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-8(12(17)18)14(2)10-6-7(11(13)16)4-5-9(10)15(19)20/h4-6,8H,3H2,1-2H3,(H2,13,16)(H,17,18).
What are the key properties of 2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid?
2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.99, 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-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 82995269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).