(2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid

C15H14N2O2 — CID 68861508

IUPAC(2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid
SMILESC=C(C)C1C/C(=C\C(=O)O)c2cc3cnccc3n21
InChIInChI=1S/C15H14N2O2/c1-9(2)13-5-10(7-15(18)19)14-6-11-8-16-4-3-12(11)17(13)14/h3-4,6-8,13H,1,5H2,2H3,(H,18,19)/b10-7+
InChIKeyNQPOAZFDNCWKDT-JXMROGBWSA-N
MW254.29 g/mol
LogP3.03
Rot. Bonds2

About (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid

(2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid (PubChem CID 68861508) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid
PubChem CID68861508
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid
SMILESC=C(C)C1C/C(=C\C(=O)O)c2cc3cnccc3n21
InChIInChI=1S/C15H14N2O2/c1-9(2)13-5-10(7-15(18)19)14-6-11-8-16-4-3-12(11)17(13)14/h3-4,6-8,13H,1,5H2,2H3,(H,18,19)/b10-7+
InChIKeyNQPOAZFDNCWKDT-JXMROGBWSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
2-formylpyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 91024481
(Z)-3-isoquinolin-6-ylbut-2-enoic acid
CID 21092444
1-methylpyrrolo[3,2-c]pyridine-2-carbaldehyde
CID 82415580
1-acetyl-1,6-naphthyridin-2-one
CID 141166570
acetic acid;isoquinoline
CID 66713221
N,N,2-trimethyl-3-thieno[3,2-c]pyridin-2-ylprop-2-enamide
CID 67246253
thieno[3,2-c]pyridin-2-yl acetate
CID 144516714
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
S-isoquinolin-7-yl ethanethioate
CID 86187057
S-isoquinolin-6-yl ethanethioate
CID 86187053
but-2-enedioic acid;isoquinoline
CID 66628488

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid?
The IUPAC name of (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid (CID 68861508) is (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid is C=C(C)C1C/C(=C\C(=O)O)c2cc3cnccc3n21.
What is the InChIKey of (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid?
The InChIKey is NQPOAZFDNCWKDT-JXMROGBWSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-9(2)13-5-10(7-15(18)19)14-6-11-8-16-4-3-12(11)17(13)14/h3-4,6-8,13H,1,5H2,2H3,(H,18,19)/b10-7+.
What are the key properties of (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid?
(2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid has a molecular weight of 254.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(8-prop-1-en-2-yl-7,8-dihydropyrido[4,3-e]pyrrolizin-6-ylidene)acetic acid is sourced from PubChem (CID 68861508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).