methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate

C14H13BrN2O4 — CID 42611381

IUPACmethyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C=C(Br)c2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O4/c1-21-14(18)6-7-16-8-12(15)10-4-2-3-5-11(10)13(16)9-17(19)20/h2-8,13H,9H2,1H3/b7-6+
InChIKeyMPBMIUCHRPFXMM-VOTSOKGWSA-N
MW353.17 g/mol
LogP2.70
Rot. Bonds4

About methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate

methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (PubChem CID 42611381) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
PubChem CID42611381
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Namemethyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C=C(Br)c2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O4/c1-21-14(18)6-7-16-8-12(15)10-4-2-3-5-11(10)13(16)9-17(19)20/h2-8,13H,9H2,1H3/b7-6+
InChIKeyMPBMIUCHRPFXMM-VOTSOKGWSA-N
XLogP2.70
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 12208318
methyl (E)-3-[5-nitro-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287846
methyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287847
ethyl (E)-3-[1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287848
ethyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287849
diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102287851
methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 134831199
ethyl (E)-3-[5-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 134831391
dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 134831491
methyl (E)-3-[4-bromo-1-(3-methoxy-3-oxoprop-1-ynyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 44245283
Methyl 1-[(2-methylphenyl)methyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 52170580

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate (CID 42611381) is methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is COC(=O)/C=C/N1C=C(Br)c2ccccc2C1C[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The InChIKey is MPBMIUCHRPFXMM-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-21-14(18)6-7-16-8-12(15)10-4-2-3-5-11(10)13(16)9-17(19)20/h2-8,13H,9H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate?
methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate has a molecular weight of 353.17 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate is sourced from PubChem (CID 42611381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).