(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole

C17H21N3O4 — CID 10382026

IUPAC(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
SMILESCC1c2ccccc2CN1CC1=NCCN1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDDIQGSUEJOOQQQ-BTJKTKAUSA-N
MW331.37 g/mol
LogP1.28
Rot. Bonds4

About (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole

(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole (PubChem CID 10382026) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
PubChem CID10382026
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
SMILESCC1c2ccccc2CN1CC1=NCCN1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDDIQGSUEJOOQQQ-BTJKTKAUSA-N
XLogP1.28
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
The IUPAC name of (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole (CID 10382026) is (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole is CC1c2ccccc2CN1CC1=NCCN1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
The InChIKey is DDIQGSUEJOOQQQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole has a molecular weight of 331.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole is sourced from PubChem (CID 10382026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).