methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate

C16H12BrNO4 — CID 156868383

IUPACmethyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO4/c1-22-16(19)9-6-11-10-12(17)7-8-13(11)14-4-2-3-5-15(14)18(20)21/h2-10H,1H3/b9-6+
InChIKeyALBSMLUNBVKYRP-RMKNXTFCSA-N
MW362.18 g/mol
LogP4.21
Rot. Bonds4

About methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate

methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate (PubChem CID 156868383) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
PubChem CID156868383
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Namemethyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO4/c1-22-16(19)9-6-11-10-12(17)7-8-13(11)14-4-2-3-5-15(14)18(20)21/h2-10H,1H3/b9-6+
InChIKeyALBSMLUNBVKYRP-RMKNXTFCSA-N
XLogP4.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
CID 175313586
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 17342602
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
CID 59052935

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate (CID 156868383) is methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Br)ccc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?
The InChIKey is ALBSMLUNBVKYRP-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-22-16(19)9-6-11-10-12(17)7-8-13(11)14-4-2-3-5-15(14)18(20)21/h2-10H,1H3/b9-6+.
What are the key properties of methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate?
methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate has a molecular weight of 362.18 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 156868383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).