1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene

C11H12BrNO4 — CID 5378613

IUPAC1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1cc(/C=C(\C)[N+](=O)[O-])c(OC)cc1Br
InChIInChI=1S/C11H12BrNO4/c1-7(13(14)15)4-8-5-11(17-3)9(12)6-10(8)16-2/h4-6H,1-3H3/b7-4+
InChIKeyMDPOKMRMOBDEIE-QPJJXVBHSA-N
MW302.12 g/mol
LogP3.10
Rot. Bonds4

About 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene

1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 5378613) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID5378613
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1cc(/C=C(\C)[N+](=O)[O-])c(OC)cc1Br
InChIInChI=1S/C11H12BrNO4/c1-7(13(14)15)4-8-5-11(17-3)9(12)6-10(8)16-2/h4-6H,1-3H3/b7-4+
InChIKeyMDPOKMRMOBDEIE-QPJJXVBHSA-N
XLogP3.10
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene (CID 5378613) is 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene is COc1cc(/C=C(\C)[N+](=O)[O-])c(OC)cc1Br.
What is the InChIKey of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is MDPOKMRMOBDEIE-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-7(13(14)15)4-8-5-11(17-3)9(12)6-10(8)16-2/h4-6H,1-3H3/b7-4+.
What are the key properties of 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 302.12 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 5378613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).