N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide

C12H14N2O5 — CID 77114099

IUPACN-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC(O)CO
InChIInChI=1S/C12H14N2O5/c15-8-11(16)7-13-12(17)6-3-9-1-4-10(5-2-9)14(18)19/h1-6,11,15-16H,7-8H2,(H,13,17)
InChIKeyOSEFNGLNUAMISP-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.08
Rot. Bonds6

About N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide

N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 77114099) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID77114099
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC NameN-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC(O)CO
InChIInChI=1S/C12H14N2O5/c15-8-11(16)7-13-12(17)6-3-9-1-4-10(5-2-9)14(18)19/h1-6,11,15-16H,7-8H2,(H,13,17)
InChIKeyOSEFNGLNUAMISP-UHFFFAOYSA-N
XLogP0.08
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90624946
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
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-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
(E)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90598018
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 77114099) is N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is OSEFNGLNUAMISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-8-11(16)7-13-12(17)6-3-9-1-4-10(5-2-9)14(18)19/h1-6,11,15-16H,7-8H2,(H,13,17).
What are the key properties of N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 266.25 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 77114099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).