(3-bromo-3-nitroprop-2-enoxy)benzene

C9H8BrNO3 — CID 174617896

IUPAC(3-bromo-3-nitroprop-2-enoxy)benzene
SMILESO=[N+]([O-])C(Br)=CCOc1ccccc1
InChIInChI=1S/C9H8BrNO3/c10-9(11(12)13)6-7-14-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyBLQVZQKDRCMVHJ-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.58
Rot. Bonds4

About (3-bromo-3-nitroprop-2-enoxy)benzene

(3-bromo-3-nitroprop-2-enoxy)benzene (PubChem CID 174617896) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is (3-bromo-3-nitroprop-2-enoxy)benzene.

Molecular Properties

Compound Name(3-bromo-3-nitroprop-2-enoxy)benzene
PubChem CID174617896
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name(3-bromo-3-nitroprop-2-enoxy)benzene
SMILESO=[N+]([O-])C(Br)=CCOc1ccccc1
InChIInChI=1S/C9H8BrNO3/c10-9(11(12)13)6-7-14-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyBLQVZQKDRCMVHJ-UHFFFAOYSA-N
XLogP2.58
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-nitroprop-2-enoxy]benzene
CID 23288014
CID 174846151
CID 174846151
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
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1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene
CID 122234621
N-tert-butyl-2-phenoxyethanimine oxide
CID 72789712
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
phosphoric acid;prop-2-enoxybenzene
CID 66665136
phenyl nitrate;hydrate
CID 175136027
ethyl (E)-2-isocyano-4-phenoxybut-2-enoate
CID 100944477
3-nitro-4-phenoxybutan-2-ol
CID 91179947
formic acid;2-phenoxyethanol
CID 71438669
2-methyl-5-phenoxypent-2-enamide
CID 135224493

Frequently Asked Questions

What is the IUPAC name of (3-bromo-3-nitroprop-2-enoxy)benzene?
The IUPAC name of (3-bromo-3-nitroprop-2-enoxy)benzene (CID 174617896) is (3-bromo-3-nitroprop-2-enoxy)benzene.
What is the SMILES notation for (3-bromo-3-nitroprop-2-enoxy)benzene?
The canonical SMILES for (3-bromo-3-nitroprop-2-enoxy)benzene is O=[N+]([O-])C(Br)=CCOc1ccccc1.
What is the InChIKey of (3-bromo-3-nitroprop-2-enoxy)benzene?
The InChIKey is BLQVZQKDRCMVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-9(11(12)13)6-7-14-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of (3-bromo-3-nitroprop-2-enoxy)benzene?
(3-bromo-3-nitroprop-2-enoxy)benzene has a molecular weight of 258.07 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3-nitroprop-2-enoxy)benzene is sourced from PubChem (CID 174617896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).