2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid

C15H21N3O6 — CID 175332147

IUPAC2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
SMILESCC(OC(=O)C(N)CCCC(N)C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6/c1-9(10-5-2-3-8-13(10)18(22)23)24-15(21)12(17)7-4-6-11(16)14(19)20/h2-3,5,8-9,11-12H,4,6-7,16-17H2,1H3,(H,19,20)
InChIKeyJNBRXOZXCKUOHA-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.11
Rot. Bonds9

About 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid

2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid (PubChem CID 175332147) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid.

Molecular Properties

Compound Name2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
PubChem CID175332147
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
SMILESCC(OC(=O)C(N)CCCC(N)C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6/c1-9(10-5-2-3-8-13(10)18(22)23)24-15(21)12(17)7-4-6-11(16)14(19)20/h2-3,5,8-9,11-12H,4,6-7,16-17H2,1H3,(H,19,20)
InChIKeyJNBRXOZXCKUOHA-UHFFFAOYSA-N
XLogP1.11
TPSA158.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 19067457
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 67651857
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid?
The IUPAC name of 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid (CID 175332147) is 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid.
What is the SMILES notation for 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid?
The canonical SMILES for 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid is CC(OC(=O)C(N)CCCC(N)C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid?
The InChIKey is JNBRXOZXCKUOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-9(10-5-2-3-8-13(10)18(22)23)24-15(21)12(17)7-4-6-11(16)14(19)20/h2-3,5,8-9,11-12H,4,6-7,16-17H2,1H3,(H,19,20).
What are the key properties of 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid?
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid has a molecular weight of 339.35 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid is sourced from PubChem (CID 175332147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).