(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

C16H20N2O4 — CID 111460122

IUPAC(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCC(O)C1
InChIInChI=1S/C16H20N2O4/c19-14-6-3-4-12(10-14)11-17-16(20)9-8-13-5-1-2-7-15(13)18(21)22/h1-2,5,7-9,12,14,19H,3-4,6,10-11H2,(H,17,20)/b9-8+
InChIKeyMZPBGECDAQNBGO-CMDGGOBGSA-N
MW304.35 g/mol
LogP2.28
Rot. Bonds5

About (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 111460122) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID111460122
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCC(O)C1
InChIInChI=1S/C16H20N2O4/c19-14-6-3-4-12(10-14)11-17-16(20)9-8-13-5-1-2-7-15(13)18(21)22/h1-2,5,7-9,12,14,19H,3-4,6,10-11H2,(H,17,20)/b9-8+
InChIKeyMZPBGECDAQNBGO-CMDGGOBGSA-N
XLogP2.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.28
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

N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
CID 60621875
(E)-N-[(3-hydroxycyclopentyl)methyl]-3-(2-methylphenyl)prop-2-enamide
CID 103280647
(E)-N-(4-hydroxycyclohexyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43389284
(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 115643301
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280198
N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111460408
(E)-3-(2-ethoxyphenyl)-N-[(3-hydroxycyclopentyl)methyl]prop-2-enamide
CID 103279773
[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
CID 51726244
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
(Z)-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 94140780

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 111460122) is (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCC(O)C1.
What is the InChIKey of (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is MZPBGECDAQNBGO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14-6-3-4-12(10-14)11-17-16(20)9-8-13-5-1-2-7-15(13)18(21)22/h1-2,5,7-9,12,14,19H,3-4,6,10-11H2,(H,17,20)/b9-8+.
What are the key properties of (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 304.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 111460122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).