3-amino-6-(2,4-dinitroanilino)hexanoate

C12H15N4O6- — CID 71463471

IUPAC3-amino-6-(2,4-dinitroanilino)hexanoate
SMILESNC(CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(=O)[O-]
InChIInChI=1S/C12H16N4O6/c13-8(6-12(17)18)2-1-5-14-10-4-3-9(15(19)20)7-11(10)16(21)22/h3-4,7-8,14H,1-2,5-6,13H2,(H,17,18)/p-1
InChIKeyOFKKEEHBQICORT-UHFFFAOYSA-M
MW311.27 g/mol
LogP0.16
Rot. Bonds9

About 3-amino-6-(2,4-dinitroanilino)hexanoate

3-amino-6-(2,4-dinitroanilino)hexanoate (PubChem CID 71463471) has the molecular formula C12H15N4O6- and a molecular weight of 311.27 g/mol. Its IUPAC name is 3-amino-6-(2,4-dinitroanilino)hexanoate.

Molecular Properties

Compound Name3-amino-6-(2,4-dinitroanilino)hexanoate
PubChem CID71463471
Molecular FormulaC12H15N4O6-
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name3-amino-6-(2,4-dinitroanilino)hexanoate
SMILESNC(CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(=O)[O-]
InChIInChI=1S/C12H16N4O6/c13-8(6-12(17)18)2-1-5-14-10-4-3-9(15(19)20)7-11(10)16(21)22/h3-4,7-8,14H,1-2,5-6,13H2,(H,17,18)/p-1
InChIKeyOFKKEEHBQICORT-UHFFFAOYSA-M
XLogP0.16
TPSA164.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate
CID 101223317
2-(2,4-dinitroanilino)acetate
CID 4738135
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2,4-dinitroanilino)hexanoate?
The IUPAC name of 3-amino-6-(2,4-dinitroanilino)hexanoate (CID 71463471) is 3-amino-6-(2,4-dinitroanilino)hexanoate.
What is the SMILES notation for 3-amino-6-(2,4-dinitroanilino)hexanoate?
The canonical SMILES for 3-amino-6-(2,4-dinitroanilino)hexanoate is NC(CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(=O)[O-].
What is the InChIKey of 3-amino-6-(2,4-dinitroanilino)hexanoate?
The InChIKey is OFKKEEHBQICORT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N4O6/c13-8(6-12(17)18)2-1-5-14-10-4-3-9(15(19)20)7-11(10)16(21)22/h3-4,7-8,14H,1-2,5-6,13H2,(H,17,18)/p-1.
What are the key properties of 3-amino-6-(2,4-dinitroanilino)hexanoate?
3-amino-6-(2,4-dinitroanilino)hexanoate has a molecular weight of 311.27 g/mol, XLogP of 0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2,4-dinitroanilino)hexanoate is sourced from PubChem (CID 71463471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).