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

C10H12BrNO4 — CID 163204341

IUPACmethyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1([N+](=O)[O-])C=CC(C(C)Br)=CC1
InChIInChI=1S/C10H12BrNO4/c1-7(11)8-3-5-10(6-4-8,12(14)15)9(13)16-2/h3-5,7H,6H2,1-2H3
InChIKeyJYHVXVMVMQLPGB-UHFFFAOYSA-N
MW290.11 g/mol
LogP1.84
Rot. Bonds3

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

methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate (PubChem CID 163204341) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
PubChem CID163204341
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Namemethyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1([N+](=O)[O-])C=CC(C(C)Br)=CC1
InChIInChI=1S/C10H12BrNO4/c1-7(11)8-3-5-10(6-4-8,12(14)15)9(13)16-2/h3-5,7H,6H2,1-2H3
InChIKeyJYHVXVMVMQLPGB-UHFFFAOYSA-N
XLogP1.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 51.84
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-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate (CID 163204341) is methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1([N+](=O)[O-])C=CC(C(C)Br)=CC1.
What is the InChIKey of methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is JYHVXVMVMQLPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-7(11)8-3-5-10(6-4-8,12(14)15)9(13)16-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate?
methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 290.11 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 163204341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).