[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate

C10H10BrN3O3 — CID 168532899

IUPAC[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)c(C=NNC(N)=O)c1
InChIInChI=1S/C10H10BrN3O3/c1-6(15)17-8-2-3-9(11)7(4-8)5-13-14-10(12)16/h2-5H,1H3,(H3,12,14,16)
InChIKeyCCYBAESNEXHWID-UHFFFAOYSA-N
MW300.11 g/mol
LogP1.38
Rot. Bonds3

About [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate

[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate (PubChem CID 168532899) has the molecular formula C10H10BrN3O3 and a molecular weight of 300.11 g/mol. Its IUPAC name is [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
PubChem CID168532899
Molecular FormulaC10H10BrN3O3
Molecular Weight300.11 g/mol
Exact Mass298.99
IUPAC Name[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)c(C=NNC(N)=O)c1
InChIInChI=1S/C10H10BrN3O3/c1-6(15)17-8-2-3-9(11)7(4-8)5-13-14-10(12)16/h2-5H,1H3,(H3,12,14,16)
InChIKeyCCYBAESNEXHWID-UHFFFAOYSA-N
XLogP1.38
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169382888
1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
CID 5334969
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 1369435
2-N,5-N-bis[(2-bromo-5-methoxyphenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4583740
4-bromo-N-[(2-bromo-5-methoxyphenyl)methylideneamino]benzamide
CID 1245899
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
[(2-bromo-5-fluoro-4-iodophenyl)methylideneamino]urea
CID 168534076
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 44507388
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
(3-bromo-4-ethenylphenyl) acetate
CID 151856352

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate (CID 168532899) is [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(Br)c(C=NNC(N)=O)c1.
What is the InChIKey of [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate?
The InChIKey is CCYBAESNEXHWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O3/c1-6(15)17-8-2-3-9(11)7(4-8)5-13-14-10(12)16/h2-5H,1H3,(H3,12,14,16).
What are the key properties of [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate?
[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate has a molecular weight of 300.11 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 168532899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).