methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate

C15H13BrN2O2 — CID 169384174

IUPACmethyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1cccc(Br)c1C=NNc1ccccc1
InChIInChI=1S/C15H13BrN2O2/c1-20-15(19)12-8-5-9-14(16)13(12)10-17-18-11-6-3-2-4-7-11/h2-10,18H,1H3
InChIKeyLIUYUTZXNXKBCG-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.68
Rot. Bonds4

About methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate

methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate (PubChem CID 169384174) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate
PubChem CID169384174
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Namemethyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1cccc(Br)c1C=NNc1ccccc1
InChIInChI=1S/C15H13BrN2O2/c1-20-15(19)12-8-5-9-14(16)13(12)10-17-18-11-6-3-2-4-7-11/h2-10,18H,1H3
InChIKeyLIUYUTZXNXKBCG-UHFFFAOYSA-N
XLogP3.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(2-bromo-6-iodophenyl)methylideneamino]aniline
CID 169384067
4-[(2Z)-2-[(2-methoxycarbonylphenyl)methylidene]hydrazinyl]benzoic acid
CID 8971364
methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate
CID 8979814
methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
CID 168625418
3-bromo-2-[(E)-hydroxyiminomethyl]benzoic acid
CID 87554289
N-[(3-bromo-2-chloro-6-methoxyphenyl)methylideneamino]aniline
CID 169384145
2,4,6-tribromo-3-[(phenylhydrazinylidene)methyl]phenol
CID 169381666
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate
CID 14913992
[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383922

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate?
The IUPAC name of methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate (CID 169384174) is methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate is COC(=O)c1cccc(Br)c1C=NNc1ccccc1.
What is the InChIKey of methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate?
The InChIKey is LIUYUTZXNXKBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-20-15(19)12-8-5-9-14(16)13(12)10-17-18-11-6-3-2-4-7-11/h2-10,18H,1H3.
What are the key properties of methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate?
methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate has a molecular weight of 333.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 169384174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).