1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene

C14H17NO4 — CID 15389588

IUPAC1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene
SMILESCOc1ccc([C@@H]2CC=CC[C@@H]2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO4/c1-18-13-8-7-10(9-14(13)19-2)11-5-3-4-6-12(11)15(16)17/h3-4,7-9,11-12H,5-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyHFGWXWJFQQCBEY-RYUDHWBXSA-N
MW263.29 g/mol
LogP2.78
Rot. Bonds4

About 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene

1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene (PubChem CID 15389588) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene
PubChem CID15389588
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene
SMILESCOc1ccc([C@@H]2CC=CC[C@@H]2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO4/c1-18-13-8-7-10(9-14(13)19-2)11-5-3-4-6-12(11)15(16)17/h3-4,7-9,11-12H,5-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyHFGWXWJFQQCBEY-RYUDHWBXSA-N
XLogP2.78
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.78
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

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3,4-Dimethoxyamphetamine hydrochloride
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1,2,3-trimethoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene
CID 12085260
1,1'-(2-Nitropropylidene)bis(4-ethoxybenzene)
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CID 171416
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CID 143435
3,4-Dma, (R)-
CID 11769408
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CID 95474
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CID 33442

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene (CID 15389588) is 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene is COc1ccc([C@@H]2CC=CC[C@@H]2[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
The InChIKey is HFGWXWJFQQCBEY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13-8-7-10(9-14(13)19-2)11-5-3-4-6-12(11)15(16)17/h3-4,7-9,11-12H,5-6H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene has a molecular weight of 263.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene is sourced from PubChem (CID 15389588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).