(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

C14H16N2O4 — CID 115643301

IUPAC(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1(O)CCC1
InChIInChI=1S/C14H16N2O4/c17-13(15-10-14(18)8-3-9-14)7-6-11-4-1-2-5-12(11)16(19)20/h1-2,4-7,18H,3,8-10H2,(H,15,17)/b7-6+
InChIKeyGFQLHSPQSWRGIQ-VOTSOKGWSA-N
MW276.29 g/mol
LogP1.64
Rot. Bonds5

About (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 115643301) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID115643301
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1(O)CCC1
InChIInChI=1S/C14H16N2O4/c17-13(15-10-14(18)8-3-9-14)7-6-11-4-1-2-5-12(11)16(19)20/h1-2,4-7,18H,3,8-10H2,(H,15,17)/b7-6+
InChIKeyGFQLHSPQSWRGIQ-VOTSOKGWSA-N
XLogP1.64
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.64
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

(Z)-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 94140780
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
N-[(1-hydroxycyclobutyl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 111445377
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 111460122
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
N-[(1-hydroxycyclobutyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 115668936
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 115643301) is (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1(O)CCC1.
What is the InChIKey of (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is GFQLHSPQSWRGIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13(15-10-14(18)8-3-9-14)7-6-11-4-1-2-5-12(11)16(19)20/h1-2,4-7,18H,3,8-10H2,(H,15,17)/b7-6+.
What are the key properties of (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 276.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 115643301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).