N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide

C11H10N2O4 — CID 54396377

IUPACN-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide
SMILESO=CCN(C(=O)C=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c14-9-8-12(13(16)17)11(15)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeySMHAKGVXCASFIV-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.92
Rot. Bonds5

About N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide

N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide (PubChem CID 54396377) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide
PubChem CID54396377
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC NameN-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide
SMILESO=CCN(C(=O)C=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c14-9-8-12(13(16)17)11(15)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeySMHAKGVXCASFIV-UHFFFAOYSA-N
XLogP0.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-acetyl-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273810
(E)-N-(dimethylcarbamoyl)-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273669
(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273963
N-[ethyl(hydroxy)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54222824
(E)-N-(2-oxoethyl)-3-phenyl-N-(phenylcarbamoyl)prop-2-enamide
CID 173273877
(E)-N-(ethylcarbamoyl)-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273799
(E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide
CID 173273801
(E)-N-[ethyl(methylamino)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273813
N-[methoxy(methyl)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54344523
N,N-dihydroxy-3-phenylprop-2-enamide
CID 141104282
(E)-N-[ethyl(ethylamino)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273719
(E)-N-[bis(1-hydroxyethyl)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273336

Frequently Asked Questions

What is the IUPAC name of N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide?
The IUPAC name of N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide (CID 54396377) is N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide is O=CCN(C(=O)C=Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide?
The InChIKey is SMHAKGVXCASFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-9-8-12(13(16)17)11(15)7-6-10-4-2-1-3-5-10/h1-7,9H,8H2.
What are the key properties of N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide?
N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide has a molecular weight of 234.21 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 54396377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).