5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene

C12H12BrNO4 — CID 6228105

IUPAC5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene
SMILESCOc1cc(/C=C/[N+](=O)[O-])c2c(c1Br)CCCO2
InChIInChI=1S/C12H12BrNO4/c1-17-10-7-8(4-5-14(15)16)12-9(11(10)13)3-2-6-18-12/h4-5,7H,2-3,6H2,1H3/b5-4+
InChIKeySQHPPCPCUFTPTG-SNAWJCMRSA-N
MW314.13 g/mol
LogP3.03
Rot. Bonds3

About 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene

5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene (PubChem CID 6228105) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene
PubChem CID6228105
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene
SMILESCOc1cc(/C=C/[N+](=O)[O-])c2c(c1Br)CCCO2
InChIInChI=1S/C12H12BrNO4/c1-17-10-7-8(4-5-14(15)16)12-9(11(10)13)3-2-6-18-12/h4-5,7H,2-3,6H2,1H3/b5-4+
InChIKeySQHPPCPCUFTPTG-SNAWJCMRSA-N
XLogP3.03
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.03
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 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene (CID 6228105) is 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene is COc1cc(/C=C/[N+](=O)[O-])c2c(c1Br)CCCO2.
What is the InChIKey of 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene?
The InChIKey is SQHPPCPCUFTPTG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-17-10-7-8(4-5-14(15)16)12-9(11(10)13)3-2-6-18-12/h4-5,7H,2-3,6H2,1H3/b5-4+.
What are the key properties of 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene?
5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene has a molecular weight of 314.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-8-[(E)-2-nitroethenyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 6228105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).