methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate

C13H11BrN2O2 — CID 103267542

IUPACmethyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H11BrN2O2/c1-18-12(17)5-6-15-11-4-2-3-9-7-10(14)8-16-13(9)11/h2-8,15H,1H3/b6-5+
InChIKeyMILGBDZLKLUDQT-AATRIKPKSA-N
MW307.15 g/mol
LogP3.10
Rot. Bonds3

About methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate

methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate (PubChem CID 103267542) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate
PubChem CID103267542
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Namemethyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H11BrN2O2/c1-18-12(17)5-6-15-11-4-2-3-9-7-10(14)8-16-13(9)11/h2-8,15H,1H3/b6-5+
InChIKeyMILGBDZLKLUDQT-AATRIKPKSA-N
XLogP3.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
CID 103267533
methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate
CID 19592861
methyl 2-[(3-bromoquinolin-8-yl)sulfamoyl]propanoate
CID 116784844
N-(3-bromoquinolin-8-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 116784789
ethyl 2-[(3-bromoquinolin-8-yl)amino]pentanoate
CID 116784288
ethyl 3-[(3-bromoquinolin-8-yl)amino]butanoate
CID 116784151
3-bromo-N-pentan-3-ylquinolin-8-amine
CID 116783436
4-bromo-N-(3-bromoquinolin-8-yl)benzamide
CID 116784626
N-(3-bromoquinolin-8-yl)-2-methylcyclopropane-1-carboxamide
CID 116784759
N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
CID 116784504
N-(3-bromoquinolin-8-yl)-2-hydroxybenzamide
CID 116784757
(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
CID 103267539

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate (CID 103267542) is methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate is COC(=O)/C=C/Nc1cccc2cc(Br)cnc12.
What is the InChIKey of methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate?
The InChIKey is MILGBDZLKLUDQT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-18-12(17)5-6-15-11-4-2-3-9-7-10(14)8-16-13(9)11/h2-8,15H,1H3/b6-5+.
What are the key properties of methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate?
methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate has a molecular weight of 307.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate is sourced from PubChem (CID 103267542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).