2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid

C11H13N3O5 — CID 43214510

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
SMILESCN(C)C(=O)CNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13N3O5/c1-13(2)10(15)6-12-9-4-3-7(14(18)19)5-8(9)11(16)17/h3-5,12H,6H2,1-2H3,(H,16,17)
InChIKeyZWUGRESECVBHAA-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.79
Rot. Bonds5

About 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid

2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid (PubChem CID 43214510) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
PubChem CID43214510
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
SMILESCN(C)C(=O)CNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13N3O5/c1-13(2)10(15)6-12-9-4-3-7(14(18)19)5-8(9)11(16)17/h3-5,12H,6H2,1-2H3,(H,16,17)
InChIKeyZWUGRESECVBHAA-UHFFFAOYSA-N
XLogP0.79
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.79
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-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
5-amino-2-[[2-(dimethylamino)-2-oxoethyl]amino]benzoic acid
CID 54888315
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 106190000

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid (CID 43214510) is 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid is CN(C)C(=O)CNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
The InChIKey is ZWUGRESECVBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-13(2)10(15)6-12-9-4-3-7(14(18)19)5-8(9)11(16)17/h3-5,12H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid?
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 43214510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).