5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene

C13H14BrNO4 — CID 4021425

IUPAC5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene
SMILESCOc1cc(C=C(C)[N+](=O)[O-])c2c(c1Br)CCCO2
InChIInChI=1S/C13H14BrNO4/c1-8(15(16)17)6-9-7-11(18-2)12(14)10-4-3-5-19-13(9)10/h6-7H,3-5H2,1-2H3
InChIKeyNKKPESGNULRHQJ-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.42
Rot. Bonds3

About 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene

5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene (PubChem CID 4021425) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene
PubChem CID4021425
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene
SMILESCOc1cc(C=C(C)[N+](=O)[O-])c2c(c1Br)CCCO2
InChIInChI=1S/C13H14BrNO4/c1-8(15(16)17)6-9-7-11(18-2)12(14)10-4-3-5-19-13(9)10/h6-7H,3-5H2,1-2H3
InChIKeyNKKPESGNULRHQJ-UHFFFAOYSA-N
XLogP3.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.42
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-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene?
The IUPAC name of 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene (CID 4021425) is 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene is COc1cc(C=C(C)[N+](=O)[O-])c2c(c1Br)CCCO2.
What is the InChIKey of 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene?
The InChIKey is NKKPESGNULRHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8(15(16)17)6-9-7-11(18-2)12(14)10-4-3-5-19-13(9)10/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene?
5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene has a molecular weight of 328.16 g/mol, XLogP of 3.42, 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-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 4021425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).