(3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol

C5H5BrN2O3 — CID 177187068

IUPAC(3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol
SMILESC=C(Br)/N=C(\C(=C)O)[N+](=O)[O-]
InChIInChI=1S/C5H5BrN2O3/c1-3(9)5(8(10)11)7-4(2)6/h9H,1-2H2/b7-5+
InChIKeyJXVSLBPKNNNZLA-FNORWQNLSA-N
MW221.01 g/mol
LogP1.60
Rot. Bonds2

About (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol

(3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol (PubChem CID 177187068) has the molecular formula C5H5BrN2O3 and a molecular weight of 221.01 g/mol. Its IUPAC name is (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol.

Molecular Properties

Compound Name(3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol
PubChem CID177187068
Molecular FormulaC5H5BrN2O3
Molecular Weight221.01 g/mol
Exact Mass219.95
IUPAC Name(3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol
SMILESC=C(Br)/N=C(\C(=C)O)[N+](=O)[O-]
InChIInChI=1S/C5H5BrN2O3/c1-3(9)5(8(10)11)7-4(2)6/h9H,1-2H2/b7-5+
InChIKeyJXVSLBPKNNNZLA-FNORWQNLSA-N
XLogP1.60
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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azanium;cerium;hydrogen peroxide;nitrate
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anisole;2-nitroprop-1-ene
CID 174270920
4-hydroxy-2-methylidenebutanoic acid;nitric acid
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3-nitrobut-3-en-2-ylidenetungsten
CID 59740835
thorium(2+);nitrate;dodecahydrate
CID 18183560
hydroxy(nitrocarbonyl)carbamic acid
CID 152676196

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol?
The IUPAC name of (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol (CID 177187068) is (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol.
What is the SMILES notation for (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol?
The canonical SMILES for (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol is C=C(Br)/N=C(\C(=C)O)[N+](=O)[O-].
What is the InChIKey of (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol?
The InChIKey is JXVSLBPKNNNZLA-FNORWQNLSA-N. The full InChI is InChI=1S/C5H5BrN2O3/c1-3(9)5(8(10)11)7-4(2)6/h9H,1-2H2/b7-5+.
What are the key properties of (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol?
(3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol has a molecular weight of 221.01 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-bromoethenylimino)-3-nitroprop-1-en-2-ol is sourced from PubChem (CID 177187068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).