methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate

C10H13NO4 — CID 57279638

IUPACmethyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=C(C)CC1C
InChIInChI=1S/C10H13NO4/c1-6-4-7(2)9(11(13)14)5-8(6)10(12)15-3/h5-6H,4H2,1-3H3
InChIKeyVAFATUPOSFDXBB-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.68
Rot. Bonds2

About methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate

methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 57279638) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID57279638
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=C(C)CC1C
InChIInChI=1S/C10H13NO4/c1-6-4-7(2)9(11(13)14)5-8(6)10(12)15-3/h5-6H,4H2,1-3H3
InChIKeyVAFATUPOSFDXBB-UHFFFAOYSA-N
XLogP1.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Ethyl 2-fluoro-3-nitro-6-propylcyclohexa-1,3-diene-1-carboxylate
CID 176961652
Methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163429641
Ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163465210
Methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate
CID 163716584
Methyl 4-hydroxy-6-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 164064708
Butyl 3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 173225996

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate (CID 57279638) is methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC([N+](=O)[O-])=C(C)CC1C.
What is the InChIKey of methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is VAFATUPOSFDXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6-4-7(2)9(11(13)14)5-8(6)10(12)15-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 57279638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).