(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile

C12H10N4O5 — CID 125114620

IUPAC(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
SMILESCOc1ccc(C([C@@H](C#N)[N+](=O)[O-])[C@@H](C#N)[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O5/c1-21-9-4-2-8(3-5-9)12(10(6-13)15(17)18)11(7-14)16(19)20/h2-5,10-12H,1H3/t10-,11-/m1/s1
InChIKeyKOVUBSAPRRRADH-GHMZBOCLSA-N
MW290.24 g/mol
LogP1.12
Rot. Bonds6

About (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile

(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile (PubChem CID 125114620) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile.

Molecular Properties

Compound Name(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
PubChem CID125114620
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
SMILESCOc1ccc(C([C@@H](C#N)[N+](=O)[O-])[C@@H](C#N)[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O5/c1-21-9-4-2-8(3-5-9)12(10(6-13)15(17)18)11(7-14)16(19)20/h2-5,10-12H,1H3/t10-,11-/m1/s1
InChIKeyKOVUBSAPRRRADH-GHMZBOCLSA-N
XLogP1.12
TPSA143.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
CID 125115060
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
CID 54163355
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
CID 102591337
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
CID 67215235

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile?
The IUPAC name of (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile (CID 125114620) is (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile.
What is the SMILES notation for (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile?
The canonical SMILES for (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile is COc1ccc(C([C@@H](C#N)[N+](=O)[O-])[C@@H](C#N)[N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile?
The InChIKey is KOVUBSAPRRRADH-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-21-9-4-2-8(3-5-9)12(10(6-13)15(17)18)11(7-14)16(19)20/h2-5,10-12H,1H3/t10-,11-/m1/s1.
What are the key properties of (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile?
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile has a molecular weight of 290.24 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile is sourced from PubChem (CID 125114620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).