but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide

C15H22N2O5 — CID 53447316

IUPACbut-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
SMILESCN(C)C(=O)C1=CCCC2CCC1N2.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H18N2O.C4H4O4/c1-13(2)11(14)9-5-3-4-8-6-7-10(9)12-8;5-3(6)1-2-4(7)8/h5,8,10,12H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDPJNPPIWWFFZPK-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.63
Rot. Bonds3

About but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide

but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide (PubChem CID 53447316) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
PubChem CID53447316
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
SMILESCN(C)C(=O)C1=CCCC2CCC1N2.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H18N2O.C4H4O4/c1-13(2)11(14)9-5-3-4-8-6-7-10(9)12-8;5-3(6)1-2-4(7)8/h5,8,10,12H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDPJNPPIWWFFZPK-UHFFFAOYSA-N
XLogP0.63
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-N,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
CID 11116651
1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride
CID 21122034
2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide
CID 153425572
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methylbenzamide;hydrochloride
CID 71758248
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride
CID 119989345
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-N,N-dimethylpyridine-2-carboxamide
CID 61232559
5-formylcyclopentene-1-carboxylic acid
CID 57195870
5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol
CID 101237770
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 79610089
but-2-enedioic acid;2-(dimethylamino)cycloheptan-1-ol;hydrate
CID 70589651
(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene
CID 10889890
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide (CID 53447316) is but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide is CN(C)C(=O)C1=CCCC2CCC1N2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide?
The InChIKey is DPJNPPIWWFFZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C4H4O4/c1-13(2)11(14)9-5-3-4-8-6-7-10(9)12-8;5-3(6)1-2-4(7)8/h5,8,10,12H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide?
but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide is sourced from PubChem (CID 53447316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).