2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile

C11H5N3O4 — CID 11436461

IUPAC2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H5N3O4/c12-4-7(5-13)3-8-1-2-9-11(18-6-17-9)10(8)14(15)16/h1-3H,6H2
InChIKeyDPMLFECCMDJQDL-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.75
Rot. Bonds2

About 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile

2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile (PubChem CID 11436461) has the molecular formula C11H5N3O4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
PubChem CID11436461
Molecular FormulaC11H5N3O4
Molecular Weight243.18 g/mol
Exact Mass243.03
IUPAC Name2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H5N3O4/c12-4-7(5-13)3-8-1-2-9-11(18-6-17-9)10(8)14(15)16/h1-3H,6H2
InChIKeyDPMLFECCMDJQDL-UHFFFAOYSA-N
XLogP1.75
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

4,5-dinitro-1,3-benzodioxole
CID 3723425
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
CID 47301808
7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
CID 59176011
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 2875752
2-[(2,4,6-trimethyl-3-nitrophenyl)methylidene]propanedinitrile
CID 3680100
(5E)-2-(2-chlorophenyl)imino-5-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137072068
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
4-chloro-1,3-benzodioxole-5-carbonitrile
CID 117278958
2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
CID 168550494

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile (CID 11436461) is 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc2c(c1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
The InChIKey is DPMLFECCMDJQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O4/c12-4-7(5-13)3-8-1-2-9-11(18-6-17-9)10(8)14(15)16/h1-3H,6H2.
What are the key properties of 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile has a molecular weight of 243.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 11436461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).