(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile

C11H7N5O6 — CID 125115060

IUPAC(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
SMILESN#C[C@H](C(c1ccc([N+](=O)[O-])cc1)[C@@H](C#N)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H7N5O6/c12-5-9(15(19)20)11(10(6-13)16(21)22)7-1-3-8(4-2-7)14(17)18/h1-4,9-11H/t9-,10-/m1/s1
InChIKeyZZKQCQCMBGPCMK-NXEZZACHSA-N
MW305.21 g/mol
LogP1.02
Rot. Bonds6

About (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile

(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile (PubChem CID 125115060) has the molecular formula C11H7N5O6 and a molecular weight of 305.21 g/mol. Its IUPAC name is (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile.

Molecular Properties

Compound Name(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
PubChem CID125115060
Molecular FormulaC11H7N5O6
Molecular Weight305.21 g/mol
Exact Mass305.04
IUPAC Name(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
SMILESN#C[C@H](C(c1ccc([N+](=O)[O-])cc1)[C@@H](C#N)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H7N5O6/c12-5-9(15(19)20)11(10(6-13)16(21)22)7-1-3-8(4-2-7)14(17)18/h1-4,9-11H/t9-,10-/m1/s1
InChIKeyZZKQCQCMBGPCMK-NXEZZACHSA-N
XLogP1.02
TPSA177.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
2,3-dichloro-3-(4-nitrophenyl)propanenitrile
CID 139607153
2-(4-nitrophenyl)-3-oxopropanenitrile
CID 54504719
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile?
The IUPAC name of (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile (CID 125115060) is (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile.
What is the SMILES notation for (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile?
The canonical SMILES for (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile is N#C[C@H](C(c1ccc([N+](=O)[O-])cc1)[C@@H](C#N)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile?
The InChIKey is ZZKQCQCMBGPCMK-NXEZZACHSA-N. The full InChI is InChI=1S/C11H7N5O6/c12-5-9(15(19)20)11(10(6-13)16(21)22)7-1-3-8(4-2-7)14(17)18/h1-4,9-11H/t9-,10-/m1/s1.
What are the key properties of (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile?
(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile has a molecular weight of 305.21 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile is sourced from PubChem (CID 125115060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).