7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid

C13H17N5O6 — CID 139247079

IUPAC7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid
SMILES[H]/N=C(\N)CCCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17N5O6/c14-12(15)4-2-1-3-10(13(19)20)16-9-6-5-8(17(21)22)7-11(9)18(23)24/h5-7,10,16H,1-4H2,(H3,14,15)(H,19,20)
InChIKeyCFHMNDYTRREYNU-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.86
Rot. Bonds10

About 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid

7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid (PubChem CID 139247079) has the molecular formula C13H17N5O6 and a molecular weight of 339.31 g/mol. Its IUPAC name is 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid.

Molecular Properties

Compound Name7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid
PubChem CID139247079
Molecular FormulaC13H17N5O6
Molecular Weight339.31 g/mol
Exact Mass339.12
IUPAC Name7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid
SMILES[H]/N=C(\N)CCCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17N5O6/c14-12(15)4-2-1-3-10(13(19)20)16-9-6-5-8(17(21)22)7-11(9)18(23)24/h5-7,10,16H,1-4H2,(H3,14,15)(H,19,20)
InChIKeyCFHMNDYTRREYNU-UHFFFAOYSA-N
XLogP1.86
TPSA185.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid
CID 70789020
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
CID 122063020
(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
(2,4-dinitrophenyl)carbamic acid
CID 154114547

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid?
The IUPAC name of 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid (CID 139247079) is 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid.
What is the SMILES notation for 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid?
The canonical SMILES for 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid is [H]/N=C(\N)CCCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid?
The InChIKey is CFHMNDYTRREYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O6/c14-12(15)4-2-1-3-10(13(19)20)16-9-6-5-8(17(21)22)7-11(9)18(23)24/h5-7,10,16H,1-4H2,(H3,14,15)(H,19,20).
What are the key properties of 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid?
7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid has a molecular weight of 339.31 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid is sourced from PubChem (CID 139247079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).