2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide

C17H19BrN2O2 — CID 131717128

IUPAC2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide
SMILESCC(C)(C)N(NC(O)=C1C=CC=C1)C(=O)c1ccccc1Br
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)20(19-15(21)12-8-4-5-9-12)16(22)13-10-6-7-11-14(13)18/h4-11,19,21H,1-3H3
InChIKeyBLFMCRQDOFHXGL-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.09
Rot. Bonds3

About 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide

2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide (PubChem CID 131717128) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide
PubChem CID131717128
Molecular FormulaC17H19BrN2O2
Molecular Weight363.25 g/mol
Exact Mass362.06
IUPAC Name2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide
SMILESCC(C)(C)N(NC(O)=C1C=CC=C1)C(=O)c1ccccc1Br
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)20(19-15(21)12-8-4-5-9-12)16(22)13-10-6-7-11-14(13)18/h4-11,19,21H,1-3H3
InChIKeyBLFMCRQDOFHXGL-UHFFFAOYSA-N
XLogP4.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-2-bromo-N-tert-butylbenzohydrazide
CID 14626566
N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide
CID 3764163
2-bromo-N-tert-butyl-N-methylbenzamide
CID 4597758
N'-(2-bromobenzoyl)-N-tert-butylpyridine-2-carbohydrazide
CID 67865009
N-benzyl-2-bromo-N-tert-butylbenzamide
CID 4539378
N-tert-butyl-2-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 14626547
2-bromo-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95368019
sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride
CID 173294130
N'-benzoyl-N-tert-butyl-2-methylsulfinylbenzohydrazide
CID 134100549
N'-benzoyl-N-tert-butyl-2-nitrobenzohydrazide
CID 14626553
N-benzyl-2-bromo-N-(2,2-dimethylpropanoyl)benzamide
CID 86218375
N-tert-butyl-2-chloro-N'-(trifluoromethyl)benzohydrazide
CID 19367989

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide?
The IUPAC name of 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide (CID 131717128) is 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide?
The canonical SMILES for 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide is CC(C)(C)N(NC(O)=C1C=CC=C1)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide?
The InChIKey is BLFMCRQDOFHXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-17(2,3)20(19-15(21)12-8-4-5-9-12)16(22)13-10-6-7-11-14(13)18/h4-11,19,21H,1-3H3.
What are the key properties of 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide?
2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide has a molecular weight of 363.25 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide is sourced from PubChem (CID 131717128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).