(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline

C14H17NO4 — CID 172701056

IUPAC(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H13N.C4H4O4/c1-8-10-5-3-2-4-9(10)6-7-11-8;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCYWGVZMSHTZJBF-BTJKTKAUSA-N
MW263.29 g/mol
LogP1.61
Rot. Bonds2

About (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline

(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 172701056) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID172701056
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H13N.C4H4O4/c1-8-10-5-3-2-4-9(10)6-7-11-8;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCYWGVZMSHTZJBF-BTJKTKAUSA-N
XLogP1.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 130607773
1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 83963307
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 121229284
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
(Z)-but-2-enedioic acid;9-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 67946582
(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid
CID 165129461
1-phenyl-1,2,3,4-tetrahydroisoquinoline carbamate
CID 22358994
1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone
CID 57224737

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 172701056) is (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline is CC1NCCc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CYWGVZMSHTZJBF-BTJKTKAUSA-N. The full InChI is InChI=1S/C10H13N.C4H4O4/c1-8-10-5-3-2-4-9(10)6-7-11-8;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline?
(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 263.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 172701056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).