(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate

C12H15N5O8 — CID 90458838

IUPAC(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O8/c13-4-2-1-3-8(14)12(18)25-11-9(16(21)22)5-7(15(19)20)6-10(11)17(23)24/h5-6,8H,1-4,13-14H2/t8-/m0/s1
InChIKeyFFLYPNPNHGCGAP-QMMMGPOBSA-N
MW357.28 g/mol
LogP0.77
Rot. Bonds9

About (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate

(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate (PubChem CID 90458838) has the molecular formula C12H15N5O8 and a molecular weight of 357.28 g/mol. Its IUPAC name is (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate
PubChem CID90458838
Molecular FormulaC12H15N5O8
Molecular Weight357.28 g/mol
Exact Mass357.09
IUPAC Name(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O8/c13-4-2-1-3-8(14)12(18)25-11-9(16(21)22)5-7(15(19)20)6-10(11)17(23)24/h5-6,8H,1-4,13-14H2/t8-/m0/s1
InChIKeyFFLYPNPNHGCGAP-QMMMGPOBSA-N
XLogP0.77
TPSA207.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
CID 171217751
cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate
CID 173433720
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890
(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene
CID 88921694
(4-methylphenyl) (2S)-2,6-diaminohexanoate
CID 155774023
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
(1R)-1-(4-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171206054
(2,5-dioxopyrrolidin-1-yl) 2-amino-6-(2,4-dinitroanilino)hexanoate
CID 101223317
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate (CID 90458838) is (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate?
The InChIKey is FFLYPNPNHGCGAP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N5O8/c13-4-2-1-3-8(14)12(18)25-11-9(16(21)22)5-7(15(19)20)6-10(11)17(23)24/h5-6,8H,1-4,13-14H2/t8-/m0/s1.
What are the key properties of (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate?
(2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate has a molecular weight of 357.28 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trinitrophenyl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 90458838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).