(Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one

C18H26N2O3 — CID 134985612

IUPAC(Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one
SMILESCC(=O)/C=C(/CC(CCc1ccccc1)C[N+](=O)[O-])NC(C)C
InChIInChI=1S/C18H26N2O3/c1-14(2)19-18(11-15(3)21)12-17(13-20(22)23)10-9-16-7-5-4-6-8-16/h4-8,11,14,17,19H,9-10,12-13H2,1-3H3/b18-11-
InChIKeyVBSTXIQYTIMWBB-WQRHYEAKSA-N
MW318.42 g/mol
LogP3.37
Rot. Bonds10

About (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one

(Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one (PubChem CID 134985612) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one.

Molecular Properties

Compound Name(Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one
PubChem CID134985612
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one
SMILESCC(=O)/C=C(/CC(CCc1ccccc1)C[N+](=O)[O-])NC(C)C
InChIInChI=1S/C18H26N2O3/c1-14(2)19-18(11-15(3)21)12-17(13-20(22)23)10-9-16-7-5-4-6-8-16/h4-8,11,14,17,19H,9-10,12-13H2,1-3H3/b18-11-
InChIKeyVBSTXIQYTIMWBB-WQRHYEAKSA-N
XLogP3.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}

Analyze (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one with MolForge

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Related Compounds

ethyl 3-(nitromethyl)-5-phenylpentanoate
CID 66971360
2-[[(2S)-4-phenylbutan-2-yl]amino]-N-propan-2-ylacetamide
CID 93035071
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene
CID 14713492
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(Z)-6-imino-6-phenyl-4-(propan-2-ylamino)hex-3-en-2-one
CID 10444787
2-methyl-4-phenylbutanoic acid
CID 66896591
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
4-(methylamino)-6-phenylhexan-2-one
CID 10420495
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one?
The IUPAC name of (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one (CID 134985612) is (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one.
What is the SMILES notation for (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one?
The canonical SMILES for (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one is CC(=O)/C=C(/CC(CCc1ccccc1)C[N+](=O)[O-])NC(C)C.
What is the InChIKey of (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one?
The InChIKey is VBSTXIQYTIMWBB-WQRHYEAKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)19-18(11-15(3)21)12-17(13-20(22)23)10-9-16-7-5-4-6-8-16/h4-8,11,14,17,19H,9-10,12-13H2,1-3H3/b18-11-.
What are the key properties of (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one?
(Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one has a molecular weight of 318.42 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one is sourced from PubChem (CID 134985612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).