2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile

C11H5N3O4 — CID 707914

IUPAC2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H5N3O4/c12-4-7(5-13)1-8-2-10-11(18-6-17-10)3-9(8)14(15)16/h1-3H,6H2
InChIKeySRYYXVFONUYVLR-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.75
Rot. Bonds2

About 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile

2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile (PubChem CID 707914) has the molecular formula C11H5N3O4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
PubChem CID707914
Molecular FormulaC11H5N3O4
Molecular Weight243.18 g/mol
Exact Mass243.03
IUPAC Name2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H5N3O4/c12-4-7(5-13)1-8-2-10-11(18-6-17-10)3-9(8)14(15)16/h1-3H,6H2
InChIKeySRYYXVFONUYVLR-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

1,3-Benzodioxole, 5-nitro-
CID 75798
4,5-Dimethoxy-2-nitrotoluene
CID 139040
4,5-Dimethoxy-2-nitrophenylacetonitrile
CID 222992
1-Ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 2173537
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
1-Methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 791321
6-Nitro-1,3-benzodioxole-5-methanol
CID 519111
4,5-Dimethoxy-2-nitrobenzonitrile
CID 1511288
1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzene
CID 3016812
(2E)-3-(6-Nitro-1,3-benzodioxol-5-yl)-2-propenoic acid
CID 5702850
(3-Methylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methylene]amine
CID 700609
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5354847

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile (CID 707914) is 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
The InChIKey is SRYYXVFONUYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O4/c12-4-7(5-13)1-8-2-10-11(18-6-17-10)3-9(8)14(15)16/h1-3H,6H2.
What are the key properties of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile?
2-[(6-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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 707914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).