methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate

C9H10BrNO4 — CID 163204340

IUPACmethyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1([N+](=O)[O-])C=CC(CBr)=CC1
InChIInChI=1S/C9H10BrNO4/c1-15-8(12)9(11(13)14)4-2-7(6-10)3-5-9/h2-4H,5-6H2,1H3
InChIKeyCEJAFUFSOVEHMY-UHFFFAOYSA-N
MW276.09 g/mol
LogP1.46
Rot. Bonds3

About methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate

methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate (PubChem CID 163204340) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
PubChem CID163204340
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Namemethyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1([N+](=O)[O-])C=CC(CBr)=CC1
InChIInChI=1S/C9H10BrNO4/c1-15-8(12)9(11(13)14)4-2-7(6-10)3-5-9/h2-4H,5-6H2,1H3
InChIKeyCEJAFUFSOVEHMY-UHFFFAOYSA-N
XLogP1.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate (CID 163204340) is methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1([N+](=O)[O-])C=CC(CBr)=CC1.
What is the InChIKey of methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is CEJAFUFSOVEHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-15-8(12)9(11(13)14)4-2-7(6-10)3-5-9/h2-4H,5-6H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 276.09 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 163204340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).