(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one

C14H16BrNO3 — CID 101439579

IUPAC(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c15-13-7-3-1-5-10(13)12(9-16(18)19)11-6-2-4-8-14(11)17/h1,3,5,7,11-12H,2,4,6,8-9H2/t11-,12-/m1/s1
InChIKeyTUSKOASCAQINRH-VXGBXAGGSA-N
MW326.19 g/mol
LogP3.57
Rot. Bonds4

About (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one

(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one (PubChem CID 101439579) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
PubChem CID101439579
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c15-13-7-3-1-5-10(13)12(9-16(18)19)11-6-2-4-8-14(11)17/h1,3,5,7,11-12H,2,4,6,8-9H2/t11-,12-/m1/s1
InChIKeyTUSKOASCAQINRH-VXGBXAGGSA-N
XLogP3.57
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.57
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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Related Compounds

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CID 100981524
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CID 71560885
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
CID 102267074
2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
CID 10444650
2-[anilino-(2-bromophenyl)methyl]cyclohexan-1-one
CID 141404305
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
cis-(2R,4R)-4-methyl-2-[(1S)-2-nitro-1-(2-nitrophenyl)ethyl]cyclohexan-1-one
CID 102414735
(2S)-2-[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]cyclohexan-1-one
CID 86324690
(2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]cyclobutan-1-one
CID 146163495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one (CID 101439579) is (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@H](C[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one?
The InChIKey is TUSKOASCAQINRH-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-13-7-3-1-5-10(13)12(9-16(18)19)11-6-2-4-8-14(11)17/h1,3,5,7,11-12H,2,4,6,8-9H2/t11-,12-/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one?
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one has a molecular weight of 326.19 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one is sourced from PubChem (CID 101439579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).