1-benzylpyrrole-2,5-diimine

C11H11N3 — CID 151437818

IUPAC1-benzylpyrrole-2,5-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])N1Cc1ccccc1
InChIInChI=1S/C11H11N3/c12-10-6-7-11(13)14(10)8-9-4-2-1-3-5-9/h1-7,12-13H,8H2/b12-10+,13-11+
InChIKeyPDWROWSOESUXGT-DCIPZJNNSA-N
MW185.23 g/mol
LogP2.01
Rot. Bonds2

About 1-benzylpyrrole-2,5-diimine

1-benzylpyrrole-2,5-diimine (PubChem CID 151437818) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-benzylpyrrole-2,5-diimine.

Molecular Properties

Compound Name1-benzylpyrrole-2,5-diimine
PubChem CID151437818
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name1-benzylpyrrole-2,5-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])N1Cc1ccccc1
InChIInChI=1S/C11H11N3/c12-10-6-7-11(13)14(10)8-9-4-2-1-3-5-9/h1-7,12-13H,8H2/b12-10+,13-11+
InChIKeyPDWROWSOESUXGT-DCIPZJNNSA-N
XLogP2.01
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylpyrrole-2,5-diimine
CID 146710900
3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 1374508
1-benzyl-5-imino-2H-pyrrole-3-carbonitrile
CID 10679437
10-benzylphenoselenazine
CID 21409567
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
6-benzyl-7-imino-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 163660533
3-benzyl-5-phenyl-1,3,4-oxadiazol-2-imine
CID 3384405
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
3-benzyl-1,3-thiazolidin-2-imine
CID 15163853
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrole-2,5-diimine?
The IUPAC name of 1-benzylpyrrole-2,5-diimine (CID 151437818) is 1-benzylpyrrole-2,5-diimine.
What is the SMILES notation for 1-benzylpyrrole-2,5-diimine?
The canonical SMILES for 1-benzylpyrrole-2,5-diimine is [H]/N=C1\C=C/C(=N\[H])N1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrole-2,5-diimine?
The InChIKey is PDWROWSOESUXGT-DCIPZJNNSA-N. The full InChI is InChI=1S/C11H11N3/c12-10-6-7-11(13)14(10)8-9-4-2-1-3-5-9/h1-7,12-13H,8H2/b12-10+,13-11+.
What are the key properties of 1-benzylpyrrole-2,5-diimine?
1-benzylpyrrole-2,5-diimine has a molecular weight of 185.23 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrole-2,5-diimine is sourced from PubChem (CID 151437818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).