N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide

C16H15N3O5 — CID 38273653

IUPACN-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCCNC(=O)c1ccco1
InChIInChI=1S/C16H15N3O5/c20-15(8-7-12-4-1-2-5-13(12)19(22)23)17-9-10-18-16(21)14-6-3-11-24-14/h1-8,11H,9-10H2,(H,17,20)(H,18,21)/b8-7+
InChIKeyBDOPPEDCFOBGNC-BQYQJAHWSA-N
MW329.31 g/mol
LogP1.75
Rot. Bonds7

About N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 38273653) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
PubChem CID38273653
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCCNC(=O)c1ccco1
InChIInChI=1S/C16H15N3O5/c20-15(8-7-12-4-1-2-5-13(12)19(22)23)17-9-10-18-16(21)14-6-3-11-24-14/h1-8,11H,9-10H2,(H,17,20)(H,18,21)/b8-7+
InChIKeyBDOPPEDCFOBGNC-BQYQJAHWSA-N
XLogP1.75
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447397
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72685712
(E)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51162670
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
N-[2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 33378211

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide (CID 38273653) is N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is BDOPPEDCFOBGNC-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(8-7-12-4-1-2-5-13(12)19(22)23)17-9-10-18-16(21)14-6-3-11-24-14/h1-8,11H,9-10H2,(H,17,20)(H,18,21)/b8-7+.
What are the key properties of N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 329.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 38273653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).