N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide

C15H21BrN2O2 — CID 163980601

IUPACN'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide
SMILESCC1CC=C(Br)C=C1C(O)NNC(=O)C1=CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-10-7-8-12(16)9-13(10)15(20)18-17-14(19)11-5-3-2-4-6-11/h5,8-10,15,18,20H,2-4,6-7H2,1H3,(H,17,19)
InChIKeySYAVJEBSYXTNHN-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.67
Rot. Bonds4

About N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide

N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide (PubChem CID 163980601) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide
PubChem CID163980601
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide
SMILESCC1CC=C(Br)C=C1C(O)NNC(=O)C1=CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-10-7-8-12(16)9-13(10)15(20)18-17-14(19)11-5-3-2-4-6-11/h5,8-10,15,18,20H,2-4,6-7H2,1H3,(H,17,19)
InChIKeySYAVJEBSYXTNHN-UHFFFAOYSA-N
XLogP2.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide with MolForge

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Related Compounds

N-(1-methylcyclopropyl)cyclohexene-1-carboxamide
CID 130625889
N-(3-hydroxybutan-2-yl)cyclopentene-1-carboxamide
CID 130668502
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
cycloocten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 106655849
methyl cyclododecene-1-carboxylate
CID 54564642
cyclohexen-1-yl-(3-methylcyclopentyl)methanone
CID 106651922
(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
CID 107984675
1-(cyclohexen-1-yl)propane-1,2-dione
CID 68719323
cyclopenten-1-yl-(2-methylcyclopropyl)methanone
CID 62080123
1-(cycloocten-1-yl)-2,3-dimethylbutan-1-one
CID 106655769
1-(cyclohexen-1-yl)-2,2,3,3-tetramethylbutan-1-one
CID 130677283
N-propylsulfonylcycloheptene-1-carboxamide
CID 75524585

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide?
The IUPAC name of N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide (CID 163980601) is N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide.
What is the SMILES notation for N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide?
The canonical SMILES for N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide is CC1CC=C(Br)C=C1C(O)NNC(=O)C1=CCCCC1.
What is the InChIKey of N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide?
The InChIKey is SYAVJEBSYXTNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-7-8-12(16)9-13(10)15(20)18-17-14(19)11-5-3-2-4-6-11/h5,8-10,15,18,20H,2-4,6-7H2,1H3,(H,17,19).
What are the key properties of N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide?
N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide has a molecular weight of 341.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide is sourced from PubChem (CID 163980601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).