methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate

C15H12N2O6 — CID 887235

IUPACmethyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C15H12N2O6/c1-22-15(19)12(16-14(18)13-6-3-7-23-13)9-10-4-2-5-11(8-10)17(20)21/h2-9H,1H3,(H,16,18)
InChIKeyOJIRILWKLTXZOY-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate

methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 887235) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID887235
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C15H12N2O6/c1-22-15(19)12(16-14(18)13-6-3-7-23-13)9-10-4-2-5-11(8-10)17(20)21/h2-9H,1H3,(H,16,18)
InChIKeyOJIRILWKLTXZOY-UHFFFAOYSA-N
XLogP2.13
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.13
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
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 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 1312716
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2885205
methyl (Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 2180781
methyl (Z)-2-(furan-2-carbonylamino)but-2-enoate
CID 102388440
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5295246
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 6045062

Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate (CID 887235) is methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate is COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1.
What is the InChIKey of methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is OJIRILWKLTXZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-22-15(19)12(16-14(18)13-6-3-7-23-13)9-10-4-2-5-11(8-10)17(20)21/h2-9H,1H3,(H,16,18).
What are the key properties of methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 316.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 887235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).