3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal

C11H10N4O7 — CID 3425017

IUPAC3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal
SMILESCN(C)C=C(C=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O7/c1-12(2)5-7(6-16)11-9(14(19)20)3-8(13(17)18)4-10(11)15(21)22/h3-6H,1-2H3
InChIKeyZSPYUPCJJARSGV-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.51
Rot. Bonds6

About 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal

3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal (PubChem CID 3425017) has the molecular formula C11H10N4O7 and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal
PubChem CID3425017
Molecular FormulaC11H10N4O7
Molecular Weight310.22 g/mol
Exact Mass310.05
IUPAC Name3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal
SMILESCN(C)C=C(C=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O7/c1-12(2)5-7(6-16)11-9(14(19)20)3-8(13(17)18)4-10(11)15(21)22/h3-6H,1-2H3
InChIKeyZSPYUPCJJARSGV-UHFFFAOYSA-N
XLogP1.51
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal?
The IUPAC name of 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal (CID 3425017) is 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal?
The canonical SMILES for 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal is CN(C)C=C(C=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal?
The InChIKey is ZSPYUPCJJARSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O7/c1-12(2)5-7(6-16)11-9(14(19)20)3-8(13(17)18)4-10(11)15(21)22/h3-6H,1-2H3.
What are the key properties of 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal?
3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal has a molecular weight of 310.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-(2,4,6-trinitrophenyl)prop-2-enal is sourced from PubChem (CID 3425017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).