1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene

C14H17NO4 — CID 90949214

IUPAC1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene
SMILESCOc1ccc(C2([N+](=O)[O-])CC=CCC2)cc1OC
InChIInChI=1S/C14H17NO4/c1-18-12-7-6-11(10-13(12)19-2)14(15(16)17)8-4-3-5-9-14/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyYBZFGTGWMFCOLZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.92
Rot. Bonds4

About 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene

1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene (PubChem CID 90949214) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene
PubChem CID90949214
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene
SMILESCOc1ccc(C2([N+](=O)[O-])CC=CCC2)cc1OC
InChIInChI=1S/C14H17NO4/c1-18-12-7-6-11(10-13(12)19-2)14(15(16)17)8-4-3-5-9-14/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyYBZFGTGWMFCOLZ-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene?
The IUPAC name of 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene (CID 90949214) is 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene.
What is the SMILES notation for 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene?
The canonical SMILES for 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene is COc1ccc(C2([N+](=O)[O-])CC=CCC2)cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene?
The InChIKey is YBZFGTGWMFCOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-12-7-6-11(10-13(12)19-2)14(15(16)17)8-4-3-5-9-14/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene?
1,2-dimethoxy-4-(1-nitrocyclohex-3-en-1-yl)benzene has a molecular weight of 263.29 g/mol, XLogP of 2.92, 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-(1-nitrocyclohex-3-en-1-yl)benzene is sourced from PubChem (CID 90949214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).