6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride

C12H17ClN4O6 — CID 134346252

IUPAC6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
SMILESCl.NCCCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N4O6.ClH/c13-6-2-1-3-10(12(17)18)14-9-5-4-8(15(19)20)7-11(9)16(21)22;/h4-5,7,10,14H,1-3,6,13H2,(H,17,18);1H
InChIKeyXSMOBBCWFMGTRE-UHFFFAOYSA-N
MW348.74 g/mol
LogP1.92
Rot. Bonds9

About 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride

6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride (PubChem CID 134346252) has the molecular formula C12H17ClN4O6 and a molecular weight of 348.74 g/mol. Its IUPAC name is 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
PubChem CID134346252
Molecular FormulaC12H17ClN4O6
Molecular Weight348.74 g/mol
Exact Mass348.08
IUPAC Name6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
SMILESCl.NCCCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N4O6.ClH/c13-6-2-1-3-10(12(17)18)14-9-5-4-8(15(19)20)7-11(9)16(21)22;/h4-5,7,10,14H,1-3,6,13H2,(H,17,18);1H
InChIKeyXSMOBBCWFMGTRE-UHFFFAOYSA-N
XLogP1.92
TPSA161.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid
CID 139247079
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
CID 122063020
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid;2-(4-nitroanilino)-2-oxoacetic acid
CID 131731050
(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 90471959
2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid
CID 170439793

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride?
The IUPAC name of 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride (CID 134346252) is 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride.
What is the SMILES notation for 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride?
The canonical SMILES for 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride is Cl.NCCCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride?
The InChIKey is XSMOBBCWFMGTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O6.ClH/c13-6-2-1-3-10(12(17)18)14-9-5-4-8(15(19)20)7-11(9)16(21)22;/h4-5,7,10,14H,1-3,6,13H2,(H,17,18);1H.
What are the key properties of 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride?
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride has a molecular weight of 348.74 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride is sourced from PubChem (CID 134346252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).