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

C11H12BrNO4 — CID 6150063

IUPAC1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1cc(Br)c(/C=C(\C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12BrNO4/c1-7(13(14)15)4-8-5-10(16-2)11(17-3)6-9(8)12/h4-6H,1-3H3/b7-4+
InChIKeyKTTURYRFWGRFPQ-QPJJXVBHSA-N
MW302.12 g/mol
LogP3.10
Rot. Bonds4

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

1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 6150063) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID6150063
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1cc(Br)c(/C=C(\C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12BrNO4/c1-7(13(14)15)4-8-5-10(16-2)11(17-3)6-9(8)12/h4-6H,1-3H3/b7-4+
InChIKeyKTTURYRFWGRFPQ-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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Related Compounds

5-bromo-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]pyridine
CID 146273679
2-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
1,2,5-trimethoxy-3-(2-nitroprop-1-enyl)benzene
CID 620061
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066
5-bromo-6-methoxy-8-[(Z)-2-nitroprop-1-enyl]-3,4-dihydro-2H-chromene
CID 7605267
5-bromo-6-methoxy-8-(2-nitroprop-1-enyl)-3,4-dihydro-2H-chromene
CID 4021425
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene
CID 154270012
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
CID 96838868

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene (CID 6150063) is 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene is COc1cc(Br)c(/C=C(\C)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is KTTURYRFWGRFPQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-7(13(14)15)4-8-5-10(16-2)11(17-3)6-9(8)12/h4-6H,1-3H3/b7-4+.
What are the key properties of 1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene?
1-bromo-4,5-dimethoxy-2-[(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-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 6150063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).