2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol

C11H12BrNO3 — CID 79334404

IUPAC2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol
SMILESCCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CO
InChIInChI=1S/C11H12BrNO3/c1-2-8(7-14)5-9-3-4-10(12)11(6-9)13(15)16/h3-6,14H,2,7H2,1H3
InChIKeyFACSCPUVNBWDSQ-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.14
Rot. Bonds4

About 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol

2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol (PubChem CID 79334404) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol
PubChem CID79334404
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol
SMILESCCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CO
InChIInChI=1S/C11H12BrNO3/c1-2-8(7-14)5-9-3-4-10(12)11(6-9)13(15)16/h3-6,14H,2,7H2,1H3
InChIKeyFACSCPUVNBWDSQ-UHFFFAOYSA-N
XLogP3.14
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.14
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

1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 79334466
2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79330384
1-bromo-4-(3-bromo-2-methylprop-1-enyl)-2-nitrobenzene
CID 79322182
4-bromo-3-nitrobenzaldehyde
CID 808792
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959
2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
CID 79328759
(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
CID 91687058
(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
CID 6209892
4-[(4-bromo-3-nitrophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 3639649
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol (CID 79334404) is 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol is CCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CO.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol?
The InChIKey is FACSCPUVNBWDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-8(7-14)5-9-3-4-10(12)11(6-9)13(15)16/h3-6,14H,2,7H2,1H3.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol?
2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol has a molecular weight of 286.12 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol is sourced from PubChem (CID 79334404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).