(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide

C14H18N2O3 — CID 2209794

IUPAC(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
SMILESCCC[C@@H](C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c1-3-5-11(2)15-14(17)9-8-12-6-4-7-13(10-12)16(18)19/h4,6-11H,3,5H2,1-2H3,(H,15,17)/b9-8+/t11-/m1/s1
InChIKeyQEXMJUGJDNHYBU-ANYFNZRUSA-N
MW262.31 g/mol
LogP2.91
Rot. Bonds6

About (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide (PubChem CID 2209794) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
PubChem CID2209794
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
SMILESCCC[C@@H](C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O3/c1-3-5-11(2)15-14(17)9-8-12-6-4-7-13(10-12)16(18)19/h4,6-11H,3,5H2,1-2H3,(H,15,17)/b9-8+/t11-/m1/s1
InChIKeyQEXMJUGJDNHYBU-ANYFNZRUSA-N
XLogP2.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.91
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'}

Analyze (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 107821598
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 51187785
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide (CID 2209794) is (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide is CCC[C@@H](C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide?
The InChIKey is QEXMJUGJDNHYBU-ANYFNZRUSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-5-11(2)15-14(17)9-8-12-6-4-7-13(10-12)16(18)19/h4,6-11H,3,5H2,1-2H3,(H,15,17)/b9-8+/t11-/m1/s1.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide has a molecular weight of 262.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide is sourced from PubChem (CID 2209794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).