4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol

C9H8BrNO3 — CID 96838868

IUPAC4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
SMILESC/C(=C/c1cc(Br)ccc1O)[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO3/c1-6(11(13)14)4-7-5-8(10)2-3-9(7)12/h2-5,12H,1H3/b6-4-
InChIKeyAHUDNGCFSOBEEY-XQRVVYSFSA-N
MW258.07 g/mol
LogP2.79
Rot. Bonds2

About 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol

4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol (PubChem CID 96838868) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
PubChem CID96838868
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
SMILESC/C(=C/c1cc(Br)ccc1O)[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO3/c1-6(11(13)14)4-7-5-8(10)2-3-9(7)12/h2-5,12H,1H3/b6-4-
InChIKeyAHUDNGCFSOBEEY-XQRVVYSFSA-N
XLogP2.79
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol
CID 24988512
4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
CID 67342127
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
5-bromo-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]pyridine
CID 146273679
4-fluoro-2-[(E)-2-nitrobut-1-enyl]phenol
CID 169099113

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol?
The IUPAC name of 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol (CID 96838868) is 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol.
What is the SMILES notation for 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol?
The canonical SMILES for 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol is C/C(=C/c1cc(Br)ccc1O)[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol?
The InChIKey is AHUDNGCFSOBEEY-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-6(11(13)14)4-7-5-8(10)2-3-9(7)12/h2-5,12H,1H3/b6-4-.
What are the key properties of 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol?
4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol has a molecular weight of 258.07 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol is sourced from PubChem (CID 96838868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).