ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate

C11H14BrN3O2 — CID 172802821

IUPACethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate
SMILESCCOC(=O)C(N)=NNCc1cccc(Br)c1
InChIInChI=1S/C11H14BrN3O2/c1-2-17-11(16)10(13)15-14-7-8-4-3-5-9(12)6-8/h3-6,14H,2,7H2,1H3,(H2,13,15)
InChIKeyRCGURBVBRVZWRQ-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.37
Rot. Bonds4

About ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate

ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate (PubChem CID 172802821) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate
PubChem CID172802821
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Nameethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate
SMILESCCOC(=O)C(N)=NNCc1cccc(Br)c1
InChIInChI=1S/C11H14BrN3O2/c1-2-17-11(16)10(13)15-14-7-8-4-3-5-9(12)6-8/h3-6,14H,2,7H2,1H3,(H2,13,15)
InChIKeyRCGURBVBRVZWRQ-UHFFFAOYSA-N
XLogP1.37
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
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ethyl (2E)-2-amino-2-[[2-(3-fluorophenyl)acetyl]hydrazinylidene]acetate
CID 90344506
3-[(3-bromophenyl)methylamino]-2,2-dimethylpropanamide
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(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide
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(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
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ethyl (2Z)-2-amino-2-[(2-benzylphenyl)hydrazinylidene]acetate
CID 12857760
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl 2-[(3-bromophenyl)methoxy]propanoate
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CID 44890952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate?
The IUPAC name of ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate (CID 172802821) is ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate?
The canonical SMILES for ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate is CCOC(=O)C(N)=NNCc1cccc(Br)c1.
What is the InChIKey of ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate?
The InChIKey is RCGURBVBRVZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-2-17-11(16)10(13)15-14-7-8-4-3-5-9(12)6-8/h3-6,14H,2,7H2,1H3,(H2,13,15).
What are the key properties of ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate?
ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate has a molecular weight of 300.16 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[(3-bromophenyl)methylhydrazinylidene]acetate is sourced from PubChem (CID 172802821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).