2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile

C17H15N3O4 — CID 9185653

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
SMILESCN(Cc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H15N3O4/c1-19(15-4-3-14(20(21)22)9-13(15)10-18)11-12-2-5-16-17(8-12)24-7-6-23-16/h2-5,8-9H,6-7,11H2,1H3
InChIKeyZOLCZRMVNFWADF-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.87
Rot. Bonds4

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile (PubChem CID 9185653) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
PubChem CID9185653
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
SMILESCN(Cc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H15N3O4/c1-19(15-4-3-14(20(21)22)9-13(15)10-18)11-12-2-5-16-17(8-12)24-7-6-23-16/h2-5,8-9H,6-7,11H2,1H3
InChIKeyZOLCZRMVNFWADF-UHFFFAOYSA-N
XLogP2.87
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 26943996
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 31380171
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile
CID 155976166

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile (CID 9185653) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile is CN(Cc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile?
The InChIKey is ZOLCZRMVNFWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-19(15-4-3-14(20(21)22)9-13(15)10-18)11-12-2-5-16-17(8-12)24-7-6-23-16/h2-5,8-9H,6-7,11H2,1H3.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile?
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile has a molecular weight of 325.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 9185653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).