(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one

C16H18BrNO3 — CID 71560885

IUPAC(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])/C(Br)=C/c1ccccc1
InChIInChI=1S/C16H18BrNO3/c17-15(10-12-6-2-1-3-7-12)14(11-18(20)21)13-8-4-5-9-16(13)19/h1-3,6-7,10,13-14H,4-5,8-9,11H2/b15-10-/t13-,14+/m0/s1
InChIKeyJUINKGMHVQYJRH-NMIINTFJSA-N
MW352.23 g/mol
LogP4.07
Rot. Bonds5

About (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one

(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one (PubChem CID 71560885) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
PubChem CID71560885
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])/C(Br)=C/c1ccccc1
InChIInChI=1S/C16H18BrNO3/c17-15(10-12-6-2-1-3-7-12)14(11-18(20)21)13-8-4-5-9-16(13)19/h1-3,6-7,10,13-14H,4-5,8-9,11H2/b15-10-/t13-,14+/m0/s1
InChIKeyJUINKGMHVQYJRH-NMIINTFJSA-N
XLogP4.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one (CID 71560885) is (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])/C(Br)=C/c1ccccc1.
What is the InChIKey of (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
The InChIKey is JUINKGMHVQYJRH-NMIINTFJSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-15(10-12-6-2-1-3-7-12)14(11-18(20)21)13-8-4-5-9-16(13)19/h1-3,6-7,10,13-14H,4-5,8-9,11H2/b15-10-/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one has a molecular weight of 352.23 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 71560885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).