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

C14H17N3O3S — CID 6436675

IUPAC(E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCN1CC2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])s3)C1C2
InChIInChI=1S/C14H17N3O3S/c1-15-9-10-6-7-16(12(15)8-10)13(18)4-2-11-3-5-14(21-11)17(19)20/h2-5,10,12H,6-9H2,1H3/b4-2+
InChIKeySGMAKYJPZQNTQS-DUXPYHPUSA-N
MW307.38 g/mol
LogP2.18
Rot. Bonds3

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

(E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (PubChem CID 6436675) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
PubChem CID6436675
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCN1CC2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])s3)C1C2
InChIInChI=1S/C14H17N3O3S/c1-15-9-10-6-7-16(12(15)8-10)13(18)4-2-11-3-5-14(21-11)17(19)20/h2-5,10,12H,6-9H2,1H3/b4-2+
InChIKeySGMAKYJPZQNTQS-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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Related Compounds

(E)-3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 6011097
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 6012169
(E)-3-(5-nitrothiophen-2-yl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 6115727
8-Methyl-3-(2'-nitrothien-5'-yl)carbonyl-3,8-diazabicyclo(3.2.1)octane
CID 93607
3,8-Diazabicyclo(3.2.1)octane, 3-methyl-8-(2'-nitro-5'-thienyl)carbonyl-
CID 93614
3,8-Diazabicyclo(3.2.1)octane, 3-methyl-8-((2'-nitrothien-5'-yl)vinyl)carbonyl-
CID 6436676
3-(5-Nitro-2-thiophenyl)-1-(1-pyrrolidinyl)-2-propen-1-one
CID 4105094
(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140426
1,3-Diethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 20498173
1-[3-[3-(5-Nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 67756893
1-[8-[3-(5-Nitrothiophen-2-yl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
CID 141831516
(5Z)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140425

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (CID 6436675) is (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is CN1CC2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])s3)C1C2.
What is the InChIKey of (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The InChIKey is SGMAKYJPZQNTQS-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-15-9-10-6-7-16(12(15)8-10)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-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
(E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-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-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6436675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).