3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid

C12H13N3O5 — CID 115542191

IUPAC3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
SMILESO=C(CNc1cccc(C(=O)O)c1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H13N3O5/c16-10(14-7-4-5-7)6-13-9-3-1-2-8(12(17)18)11(9)15(19)20/h1-3,7,13H,4-6H2,(H,14,16)(H,17,18)
InChIKeyXBQGRHPCQBLMPY-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.98
Rot. Bonds6

About 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid

3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid (PubChem CID 115542191) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
PubChem CID115542191
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
SMILESO=C(CNc1cccc(C(=O)O)c1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H13N3O5/c16-10(14-7-4-5-7)6-13-9-3-1-2-8(12(17)18)11(9)15(19)20/h1-3,7,13H,4-6H2,(H,14,16)(H,17,18)
InChIKeyXBQGRHPCQBLMPY-UHFFFAOYSA-N
XLogP0.98
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.98
H-Bond Donors ≤ 53
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

N-cyclopropyl-2-[3-(ethylamino)-2-nitroanilino]acetamide
CID 80792309
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
3-(3-chloro-2-nitroanilino)-N-cyclopropylpropanamide
CID 104836022
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
CID 115542477
N-cyclopropyl-2-(naphthalen-1-ylamino)acetamide
CID 26506369
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
3-(ethylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540515
N-cyclopropyl-2-[3-(ethylamino)-N-methyl-2-nitroanilino]acetamide
CID 80789372
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid (CID 115542191) is 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid is O=C(CNc1cccc(C(=O)O)c1[N+](=O)[O-])NC1CC1.
What is the InChIKey of 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid?
The InChIKey is XBQGRHPCQBLMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-10(14-7-4-5-7)6-13-9-3-1-2-8(12(17)18)11(9)15(19)20/h1-3,7,13H,4-6H2,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid?
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).