4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide

C12H14BrN3O2 — CID 27036806

IUPAC4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide
SMILESC/C=C/C=C/C(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H14BrN3O2/c1-3-4-5-6-11(17)14-15-12(18)10-7-9(13)8-16(10)2/h3-8H,1-2H3,(H,14,17)(H,15,18)/b4-3+,6-5+
InChIKeyZPHDLOOVTSXAER-VNKDHWASSA-N
MW312.17 g/mol
LogP1.68
Rot. Bonds3

About 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide

4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide (PubChem CID 27036806) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide
PubChem CID27036806
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide
SMILESC/C=C/C=C/C(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H14BrN3O2/c1-3-4-5-6-11(17)14-15-12(18)10-7-9(13)8-16(10)2/h3-8H,1-2H3,(H,14,17)(H,15,18)/b4-3+,6-5+
InChIKeyZPHDLOOVTSXAER-VNKDHWASSA-N
XLogP1.68
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
CID 27036807
4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]benzohydrazide
CID 7964442
N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide
CID 27037215
4-bromo-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
CID 27037298
4-bromo-1-methyl-N'-(2-methylbutanoyl)pyrrole-2-carbohydrazide
CID 42938791
4-bromo-N'-(4-fluorobenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 27036737
N'-(adamantane-2-carbonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
CID 51313858
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-6-oxo-1H-pyridine-3-carbohydrazide
CID 18120355
4-bromo-N'-[2-(difluoromethoxy)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 31293480
4-bromo-1-methyl-N'-(2-phenoxyacetyl)pyrrole-2-carbohydrazide
CID 24532941
4-bromo-N'-[3-(dimethylamino)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 24552605
4-bromo-N'-(4-imidazol-1-ylbenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 36626321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide (CID 27036806) is 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide is C/C=C/C=C/C(=O)NNC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide?
The InChIKey is ZPHDLOOVTSXAER-VNKDHWASSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-3-4-5-6-11(17)14-15-12(18)10-7-9(13)8-16(10)2/h3-8H,1-2H3,(H,14,17)(H,15,18)/b4-3+,6-5+.
What are the key properties of 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide?
4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide has a molecular weight of 312.17 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 27036806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).