2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid

C11H13N3O6 — CID 106237946

IUPAC2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
SMILESNC(=O)COCCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c12-9(15)6-20-5-4-13-10-7(11(16)17)2-1-3-8(10)14(18)19/h1-3,13H,4-6H2,(H2,12,15)(H,16,17)
InChIKeyQSCUBYSUHFQURV-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.21
Rot. Bonds8

About 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid

2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid (PubChem CID 106237946) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
PubChem CID106237946
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
SMILESNC(=O)COCCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c12-9(15)6-20-5-4-13-10-7(11(16)17)2-1-3-8(10)14(18)19/h1-3,13H,4-6H2,(H2,12,15)(H,16,17)
InChIKeyQSCUBYSUHFQURV-UHFFFAOYSA-N
XLogP0.21
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-nitrobenzamide
CID 103767889
2-[2-(2,3-difluoro-6-nitroanilino)ethoxy]acetamide
CID 106239487
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
CID 115932386
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethoxy]acetamide
CID 106239517
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
CID 135258913
2-[2-(5-chloro-2-nitroanilino)ethoxy]acetamide
CID 106239649
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid (CID 106237946) is 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid is NC(=O)COCCNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid?
The InChIKey is QSCUBYSUHFQURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c12-9(15)6-20-5-4-13-10-7(11(16)17)2-1-3-8(10)14(18)19/h1-3,13H,4-6H2,(H2,12,15)(H,16,17).
What are the key properties of 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid?
2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid has a molecular weight of 283.24 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 106237946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).