2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile

C12H11N3O3 — CID 121000504

IUPAC2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
SMILESCOc1ccc([C@H](C[N+](=O)[O-])C(C#N)C#N)cc1
InChIInChI=1S/C12H11N3O3/c1-18-11-4-2-9(3-5-11)12(8-15(16)17)10(6-13)7-14/h2-5,10,12H,8H2,1H3/t12-/m0/s1
InChIKeyBNCIVJSURGJIJZ-LBPRGKRZSA-N
MW245.24 g/mol
LogP1.72
Rot. Bonds5

About 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile

2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile (PubChem CID 121000504) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
PubChem CID121000504
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
SMILESCOc1ccc([C@H](C[N+](=O)[O-])C(C#N)C#N)cc1
InChIInChI=1S/C12H11N3O3/c1-18-11-4-2-9(3-5-11)12(8-15(16)17)10(6-13)7-14/h2-5,10,12H,8H2,1H3/t12-/m0/s1
InChIKeyBNCIVJSURGJIJZ-LBPRGKRZSA-N
XLogP1.72
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
2-methoxy-5-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]furan
CID 101445862
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile?
The IUPAC name of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile (CID 121000504) is 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile.
What is the SMILES notation for 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile?
The canonical SMILES for 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile is COc1ccc([C@H](C[N+](=O)[O-])C(C#N)C#N)cc1.
What is the InChIKey of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile?
The InChIKey is BNCIVJSURGJIJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-11-4-2-9(3-5-11)12(8-15(16)17)10(6-13)7-14/h2-5,10,12H,8H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile?
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile has a molecular weight of 245.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile is sourced from PubChem (CID 121000504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).