(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C12H14N2O4 — CID 43419229

IUPAC(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(CO)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-9(8-15)13-12(16)6-5-10-3-2-4-11(7-10)14(17)18/h2-7,9,15H,8H2,1H3,(H,13,16)/b6-5+
InChIKeyPHTRHNIHSMKNTB-AATRIKPKSA-N
MW250.25 g/mol
LogP1.11
Rot. Bonds5

About (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 43419229) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID43419229
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(CO)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-9(8-15)13-12(16)6-5-10-3-2-4-11(7-10)14(17)18/h2-7,9,15H,8H2,1H3,(H,13,16)/b6-5+
InChIKeyPHTRHNIHSMKNTB-AATRIKPKSA-N
XLogP1.11
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.11
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'}

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Related Compounds

3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 107821598
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 51187785
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 43419229) is (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide is CC(CO)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PHTRHNIHSMKNTB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-9(8-15)13-12(16)6-5-10-3-2-4-11(7-10)14(17)18/h2-7,9,15H,8H2,1H3,(H,13,16)/b6-5+.
What are the key properties of (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 250.25 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 43419229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).