propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate

C11H13BrN2O — CID 142978754

IUPACpropyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCCC)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O/c1-3-8-15-11(14-13-2)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3/b14-11-
InChIKeyCUJZEXFOEXASDM-KAMYIIQDSA-N
MW269.14 g/mol
LogP3.24
Rot. Bonds4

About propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate

propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate (PubChem CID 142978754) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate.

Molecular Properties

Compound Namepropyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate
PubChem CID142978754
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Namepropyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCCC)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O/c1-3-8-15-11(14-13-2)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3/b14-11-
InChIKeyCUJZEXFOEXASDM-KAMYIIQDSA-N
XLogP3.24
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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dodecyl 4-(4-bromophenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate?
The IUPAC name of propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate (CID 142978754) is propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate.
What is the SMILES notation for propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate?
The canonical SMILES for propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate is C=N/N=C(\OCCC)c1ccc(Br)cc1.
What is the InChIKey of propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate?
The InChIKey is CUJZEXFOEXASDM-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-3-8-15-11(14-13-2)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3/b14-11-.
What are the key properties of propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate?
propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate has a molecular weight of 269.14 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate is sourced from PubChem (CID 142978754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).