2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate

C16H12N3O7- — CID 7007049

IUPAC2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
SMILESO=C([O-])CNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1
InChIInChI=1S/C16H13N3O7/c20-14(21)9-17-15(22)12(18-16(23)13-2-1-7-26-13)8-10-3-5-11(6-4-10)19(24)25/h1-8H,9H2,(H,17,22)(H,18,23)(H,20,21)/p-1
InChIKeyDNAOREXTJBCPCP-UHFFFAOYSA-M
MW358.29 g/mol
LogP-0.18
Rot. Bonds7

About 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate

2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate (PubChem CID 7007049) has the molecular formula C16H12N3O7- and a molecular weight of 358.29 g/mol. Its IUPAC name is 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
PubChem CID7007049
Molecular FormulaC16H12N3O7-
Molecular Weight358.29 g/mol
Exact Mass358.07
IUPAC Name2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
SMILESO=C([O-])CNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1
InChIInChI=1S/C16H13N3O7/c20-14(21)9-17-15(22)12(18-16(23)13-2-1-7-26-13)8-10-3-5-11(6-4-10)19(24)25/h1-8H,9H2,(H,17,22)(H,18,23)(H,20,21)/p-1
InChIKeyDNAOREXTJBCPCP-UHFFFAOYSA-M
XLogP-0.18
TPSA154.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5172232
N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442613
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 24789734
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225
N-[3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1163109
N-[1-(4-bromophenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2918548
N-[3-oxo-1-phenyl-3-(prop-2-enylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 2885271
2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 5058157
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 3126181

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate (CID 7007049) is 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate is O=C([O-])CNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1.
What is the InChIKey of 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate?
The InChIKey is DNAOREXTJBCPCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N3O7/c20-14(21)9-17-15(22)12(18-16(23)13-2-1-7-26-13)8-10-3-5-11(6-4-10)19(24)25/h1-8H,9H2,(H,17,22)(H,18,23)(H,20,21)/p-1.
What are the key properties of 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate?
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate has a molecular weight of 358.29 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 7007049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).