(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane

C9H14BrNO2 — CID 145134007

IUPAC(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane
SMILESC=C/C(CBr)=C(\C=C)[N+](=O)[O-].CC
InChIInChI=1S/C7H8BrNO2.C2H6/c1-3-6(5-8)7(4-2)9(10)11;1-2/h3-4H,1-2,5H2;1-2H3/b7-6-;
InChIKeyOOQUZMVOWGBIPB-NAFXZHHSSA-N
MW248.12 g/mol
LogP3.31
Rot. Bonds4

About (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane

(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane (PubChem CID 145134007) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane
PubChem CID145134007
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane
SMILESC=C/C(CBr)=C(\C=C)[N+](=O)[O-].CC
InChIInChI=1S/C7H8BrNO2.C2H6/c1-3-6(5-8)7(4-2)9(10)11;1-2/h3-4H,1-2,5H2;1-2H3/b7-6-;
InChIKeyOOQUZMVOWGBIPB-NAFXZHHSSA-N
XLogP3.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane?
The IUPAC name of (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane (CID 145134007) is (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane.
What is the SMILES notation for (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane?
The canonical SMILES for (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane is C=C/C(CBr)=C(\C=C)[N+](=O)[O-].CC.
What is the InChIKey of (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane?
The InChIKey is OOQUZMVOWGBIPB-NAFXZHHSSA-N. The full InChI is InChI=1S/C7H8BrNO2.C2H6/c1-3-6(5-8)7(4-2)9(10)11;1-2/h3-4H,1-2,5H2;1-2H3/b7-6-;.
What are the key properties of (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane?
(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane has a molecular weight of 248.12 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane is sourced from PubChem (CID 145134007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).