methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate

C8H10BrNO2 — CID 71166681

IUPACmethyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Br)CCC(N)=C1
InChIInChI=1S/C8H10BrNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h4H,2-3,10H2,1H3
InChIKeyDGIANIRNXMAFSH-UHFFFAOYSA-N
MW232.08 g/mol
LogP1.44
Rot. Bonds1

About methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate

methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate (PubChem CID 71166681) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate
PubChem CID71166681
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Namemethyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Br)CCC(N)=C1
InChIInChI=1S/C8H10BrNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h4H,2-3,10H2,1H3
InChIKeyDGIANIRNXMAFSH-UHFFFAOYSA-N
XLogP1.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 22060409
3-(Methoxycarbonylmethylene)aniline
CID 66758734
methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate
CID 122695833
ethane;methyl (3E,4E)-2-amino-5-bromo-3-ethylidene-4-propylidenecyclohexa-1,5-diene-1-carboxylate;(2Z,4Z,6Z)-8-methyl-5-prop-1-en-2-ylnona-2,4,6-triene
CID 144001314
methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate
CID 145416518
Methyl 2-aminocyclohexa-1,5-diene-1-carboxylate
CID 152888407
methyl (2E,4Z)-5-amino-4-bromo-2-ethenylhexa-2,4-dienoate
CID 153537807
methyl (2E,3E,5E)-3-amino-6-bromo-2-butan-2-ylidenehepta-3,5-dienoate
CID 173942752
methyl (3E,4E)-2-amino-5-bromo-3-ethylidene-4-propylidenecyclohexa-1,5-diene-1-carboxylate
CID 144001315

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate (CID 71166681) is methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(Br)CCC(N)=C1.
What is the InChIKey of methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is DGIANIRNXMAFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h4H,2-3,10H2,1H3.
What are the key properties of methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate?
methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 232.08 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-bromocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 71166681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).