methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate

C15H11BrN2O6 — CID 1312716

IUPACmethyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H11BrN2O6/c1-23-15(20)11(17-14(19)12-5-6-13(16)24-12)8-9-3-2-4-10(7-9)18(21)22/h2-8H,1H3,(H,17,19)
InChIKeyXVUCESRFGYKHHF-UHFFFAOYSA-N
MW395.17 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate

methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 1312716) has the molecular formula C15H11BrN2O6 and a molecular weight of 395.17 g/mol. Its IUPAC name is methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
PubChem CID1312716
Molecular FormulaC15H11BrN2O6
Molecular Weight395.17 g/mol
Exact Mass393.98
IUPAC Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H11BrN2O6/c1-23-15(20)11(17-14(19)12-5-6-13(16)24-12)8-9-3-2-4-10(7-9)18(21)22/h2-8H,1H3,(H,17,19)
InChIKeyXVUCESRFGYKHHF-UHFFFAOYSA-N
XLogP2.89
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 5415762
methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 887235
3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 2270711
ethyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 6054731
benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 1291915
methyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoate
CID 40612940
(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoate
CID 7375615
propan-2-yl (E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 6150504
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 27543501
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate (CID 1312716) is methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate is COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is XVUCESRFGYKHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O6/c1-23-15(20)11(17-14(19)12-5-6-13(16)24-12)8-9-3-2-4-10(7-9)18(21)22/h2-8H,1H3,(H,17,19).
What are the key properties of methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate?
methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 395.17 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 1312716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).