2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde

C18H17NO5 — CID 146468911

IUPAC2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCCCCc1ccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)cc1
InChIInChI=1S/C18H17NO5/c1-2-3-4-12-5-7-13(8-6-12)18-23-16-9-14(11-20)15(19(21)22)10-17(16)24-18/h5-11,18H,2-4H2,1H3
InChIKeyHXLJXJAQVZDKNN-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde

2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 146468911) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
PubChem CID146468911
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESCCCCc1ccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)cc1
InChIInChI=1S/C18H17NO5/c1-2-3-4-12-5-7-13(8-6-12)18-23-16-9-14(11-20)15(19(21)22)10-17(16)24-18/h5-11,18H,2-4H2,1H3
InChIKeyHXLJXJAQVZDKNN-UHFFFAOYSA-N
XLogP4.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 175125033
2-(3-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 175353713
3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
CID 44573810
2-(1-methoxyethyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 141434245
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
4-butyl-2-chlorobenzaldehyde
CID 106659115
5-butyl-2-fluorobenzaldehyde
CID 106659110
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
CID 18598198
4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674380

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde (CID 146468911) is 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is CCCCc1ccc(C2Oc3cc(C=O)c([N+](=O)[O-])cc3O2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is HXLJXJAQVZDKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-3-4-12-5-7-13(8-6-12)18-23-16-9-14(11-20)15(19(21)22)10-17(16)24-18/h5-11,18H,2-4H2,1H3.
What are the key properties of 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde?
2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 327.34 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 146468911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).