[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

C17H21N3O3 — CID 97211923

IUPAC[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN([C@@H]2C=CCCC2)CC1
InChIInChI=1S/C17H21N3O3/c21-17(14-5-4-8-16(13-14)20(22)23)19-11-9-18(10-12-19)15-6-2-1-3-7-15/h2,4-6,8,13,15H,1,3,7,9-12H2/t15-/m1/s1
InChIKeyGJGWCMHISPYOEU-OAHLLOKOSA-N
MW315.37 g/mol
LogP2.46
Rot. Bonds3

About [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 97211923) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID97211923
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN([C@@H]2C=CCCC2)CC1
InChIInChI=1S/C17H21N3O3/c21-17(14-5-4-8-16(13-14)20(22)23)19-11-9-18(10-12-19)15-6-2-1-3-7-15/h2,4-6,8,13,15H,1,3,7,9-12H2/t15-/m1/s1
InChIKeyGJGWCMHISPYOEU-OAHLLOKOSA-N
XLogP2.46
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 97211923) is [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN([C@@H]2C=CCCC2)CC1.
What is the InChIKey of [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is GJGWCMHISPYOEU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(14-5-4-8-16(13-14)20(22)23)19-11-9-18(10-12-19)15-6-2-1-3-7-15/h2,4-6,8,13,15H,1,3,7,9-12H2/t15-/m1/s1.
What are the key properties of [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 315.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 97211923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).