(2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane

C13H17N3O2 — CID 177488719

IUPAC(2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane
SMILESO=[N+]([O-])/C=C1/NCCCN1CCc1ccccc1
InChIInChI=1S/C13H17N3O2/c17-16(18)11-13-14-8-4-9-15(13)10-7-12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2/b13-11-
InChIKeySZHWEUOSGXQGEI-QBFSEMIESA-N
MW247.30 g/mol
LogP1.60
Rot. Bonds4

About (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane

(2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane (PubChem CID 177488719) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane.

Molecular Properties

Compound Name(2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane
PubChem CID177488719
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane
SMILESO=[N+]([O-])/C=C1/NCCCN1CCc1ccccc1
InChIInChI=1S/C13H17N3O2/c17-16(18)11-13-14-8-4-9-15(13)10-7-12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2/b13-11-
InChIKeySZHWEUOSGXQGEI-QBFSEMIESA-N
XLogP1.60
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(nitromethylidene)-1-pentyl-1,3-diazinane
CID 131847094
1-[(2-chlorophenyl)methyl]-2-(nitromethylidene)imidazolidine
CID 67844361
1-(furan-3-ylmethyl)-2-(nitromethylidene)imidazolidine
CID 71378211
2-(nitromethylidene)-1-prop-2-enylimidazolidine
CID 70251274
2-(nitromethylidene)-1-propan-2-yl-1,3-diazinane
CID 71394898
4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-ol
CID 73332914
1-cyclohexyl-2-(nitromethylidene)-1,3-diazinane
CID 71394892
1-(4-ethylphenyl)-2-(nitromethylidene)imidazolidine
CID 151593060
(5S)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95711606
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane?
The IUPAC name of (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane (CID 177488719) is (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane.
What is the SMILES notation for (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane?
The canonical SMILES for (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane is O=[N+]([O-])/C=C1/NCCCN1CCc1ccccc1.
What is the InChIKey of (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane?
The InChIKey is SZHWEUOSGXQGEI-QBFSEMIESA-N. The full InChI is InChI=1S/C13H17N3O2/c17-16(18)11-13-14-8-4-9-15(13)10-7-12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2/b13-11-.
What are the key properties of (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane?
(2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane has a molecular weight of 247.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(nitromethylidene)-1-(2-phenylethyl)-1,3-diazinane is sourced from PubChem (CID 177488719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).