(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide

C13H12N2O3 — CID 114419006

IUPAC(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
SMILESC#CC(C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3/c1-3-10(2)14-13(16)9-6-11-4-7-12(8-5-11)15(17)18/h1,4-10H,2H3,(H,14,16)/b9-6+
InChIKeyFBHOKCIEURFVCD-RMKNXTFCSA-N
MW244.25 g/mol
LogP1.75
Rot. Bonds4

About (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 114419006) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID114419006
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
SMILESC#CC(C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3/c1-3-10(2)14-13(16)9-6-11-4-7-12(8-5-11)15(17)18/h1,4-10H,2H3,(H,14,16)/b9-6+
InChIKeyFBHOKCIEURFVCD-RMKNXTFCSA-N
XLogP1.75
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 65193675
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 121127035
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276

Frequently Asked Questions

What is the IUPAC name of (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide (CID 114419006) is (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide is C#CC(C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is FBHOKCIEURFVCD-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-3-10(2)14-13(16)9-6-11-4-7-12(8-5-11)15(17)18/h1,4-10H,2H3,(H,14,16)/b9-6+.
What are the key properties of (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 244.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 114419006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).