(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate

C14H10BrNO5 — CID 3886204

IUPAC(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)o1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrNO5/c15-13-6-4-12(21-13)5-7-14(17)20-9-10-2-1-3-11(8-10)16(18)19/h1-8H,9H2
InChIKeyQRYQMCDIMMLLRP-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.71
Rot. Bonds5

About (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate

(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 3886204) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID3886204
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)o1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrNO5/c15-13-6-4-12(21-13)5-7-14(17)20-9-10-2-1-3-11(8-10)16(18)19/h1-8H,9H2
InChIKeyQRYQMCDIMMLLRP-UHFFFAOYSA-N
XLogP3.71
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.71
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

(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875213
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5111072
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868672
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8933026

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate (CID 3886204) is (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate is O=C(C=Cc1ccc(Br)o1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is QRYQMCDIMMLLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-13-6-4-12(21-13)5-7-14(17)20-9-10-2-1-3-11(8-10)16(18)19/h1-8H,9H2.
What are the key properties of (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 352.14 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 3886204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).