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

C15H19NO4 — CID 54119529

IUPAC1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene
SMILESCCOc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H19NO4/c1-3-20-14-9-8-11(10-15(14)19-2)12-6-4-5-7-13(12)16(17)18/h4-5,8-10,12-13H,3,6-7H2,1-2H3/t12-,13+/m0/s1
InChIKeyNMQXARRVUBTFJP-QWHCGFSZSA-N
MW277.32 g/mol
LogP3.17
Rot. Bonds5

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

1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene (PubChem CID 54119529) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene.

Molecular Properties

Compound Name1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene
PubChem CID54119529
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene
SMILESCCOc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H19NO4/c1-3-20-14-9-8-11(10-15(14)19-2)12-6-4-5-7-13(12)16(17)18/h4-5,8-10,12-13H,3,6-7H2,1-2H3/t12-,13+/m0/s1
InChIKeyNMQXARRVUBTFJP-QWHCGFSZSA-N
XLogP3.17
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.17
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

1,2-dimethoxy-4-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]benzene
CID 15389588
[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate
CID 67022727
(2S)-2-(4-ethoxy-3-methoxyphenyl)aziridine
CID 55263976
(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
CID 819339
1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one
CID 175177427
(3R,4S)-3-(4-ethoxy-3-methoxyphenyl)-1-methylpiperidin-4-amine
CID 70021225
3-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
CID 87882786
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
4-amino-5-(4-ethoxy-3-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 82193026
4-amino-5-(4-ethoxy-3-methoxyphenyl)-1-ethylpyrrolidin-2-one
CID 82193039
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072
N-[[2-(3,4-dimethoxyphenyl)cyclohexyl]methyl]ethanamine
CID 81026742

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene?
The IUPAC name of 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene (CID 54119529) is 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene.
What is the SMILES notation for 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene?
The canonical SMILES for 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene is CCOc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene?
The InChIKey is NMQXARRVUBTFJP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-14-9-8-11(10-15(14)19-2)12-6-4-5-7-13(12)16(17)18/h4-5,8-10,12-13H,3,6-7H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene?
1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene has a molecular weight of 277.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-methoxy-4-[(1S,6R)-6-nitrocyclohex-3-en-1-yl]benzene is sourced from PubChem (CID 54119529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).