(E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

C14H17N3O3S — CID 6436676

IUPAC(E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCN1CCC2CC1N(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)C2
InChIInChI=1S/C14H17N3O3S/c1-15-7-6-10-8-12(15)16(9-10)13(18)4-2-11-3-5-14(21-11)17(19)20/h2-5,10,12H,6-9H2,1H3/b4-2+
InChIKeyKOLACBWIZQJURK-DUXPYHPUSA-N
MW307.38 g/mol
LogP2.18
Rot. Bonds3

About (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

(E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (PubChem CID 6436676) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
PubChem CID6436676
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCN1CCC2CC1N(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)C2
InChIInChI=1S/C14H17N3O3S/c1-15-7-6-10-8-12(15)16(9-10)13(18)4-2-11-3-5-14(21-11)17(19)20/h2-5,10,12H,6-9H2,1H3/b4-2+
InChIKeyKOLACBWIZQJURK-DUXPYHPUSA-N
XLogP2.18
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (CID 6436676) is (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is CN1CCC2CC1N(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)C2.
What is the InChIKey of (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The InChIKey is KOLACBWIZQJURK-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-15-7-6-10-8-12(15)16(9-10)13(18)4-2-11-3-5-14(21-11)17(19)20/h2-5,10,12H,6-9H2,1H3/b4-2+.
What are the key properties of (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
(E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one has a molecular weight of 307.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6436676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).