N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide

C13H16N2O4 — CID 3095163

IUPACN-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCC(CCO)NC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-10(8-9-16)14-13(17)7-6-11-4-2-3-5-12(11)15(18)19/h2-7,10,16H,8-9H2,1H3,(H,14,17)
InChIKeyKCZICZNERIYIMK-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds6

About N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide

N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 3095163) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID3095163
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCC(CCO)NC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-10(8-9-16)14-13(17)7-6-11-4-2-3-5-12(11)15(18)19/h2-7,10,16H,8-9H2,1H3,(H,14,17)
InChIKeyKCZICZNERIYIMK-UHFFFAOYSA-N
XLogP1.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)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

4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
CID 77020458
(E)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 889264
(Z)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 2186661
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630377
(E)-N-[1-(4-ethylphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17327125
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 103946043
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 3095163) is N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide is CC(CCO)NC(=O)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is KCZICZNERIYIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-10(8-9-16)14-13(17)7-6-11-4-2-3-5-12(11)15(18)19/h2-7,10,16H,8-9H2,1H3,(H,14,17).
What are the key properties of N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 264.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3095163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).