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

C13H17N3O5 — CID 115932315

IUPAC2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
SMILESCCCCN(CC(N)=O)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-2-3-7-15(8-11(14)17)12-9(13(18)19)5-4-6-10(12)16(20)21/h4-6H,2-3,7-8H2,1H3,(H2,14,17)(H,18,19)
InChIKeyCEXQZDJINRMFIW-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.38
Rot. Bonds8

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

2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid (PubChem CID 115932315) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
PubChem CID115932315
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
SMILESCCCCN(CC(N)=O)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-2-3-7-15(8-11(14)17)12-9(13(18)19)5-4-6-10(12)16(20)21/h4-6H,2-3,7-8H2,1H3,(H2,14,17)(H,18,19)
InChIKeyCEXQZDJINRMFIW-UHFFFAOYSA-N
XLogP1.38
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
2-[butyl-[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetamide
CID 80788637
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid (CID 115932315) is 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid is CCCCN(CC(N)=O)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid?
The InChIKey is CEXQZDJINRMFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-3-7-15(8-11(14)17)12-9(13(18)19)5-4-6-10(12)16(20)21/h4-6H,2-3,7-8H2,1H3,(H2,14,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid?
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).