butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate

C11H14N2O6 — CID 152608992

IUPACbutyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CC=CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C11H14N2O6/c1-2-3-7-19-10(14)9-5-4-6-11(8-9,12(15)16)13(17)18/h4-6H,2-3,7-8H2,1H3
InChIKeyYZCQTIVASSWCOG-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.47
Rot. Bonds6

About butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate

butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 152608992) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID152608992
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namebutyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CC=CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C11H14N2O6/c1-2-3-7-19-10(14)9-5-4-6-11(8-9,12(15)16)13(17)18/h4-6H,2-3,7-8H2,1H3
InChIKeyYZCQTIVASSWCOG-UHFFFAOYSA-N
XLogP1.47
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 130181514
Methyl 4-fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163905967
Methyl 5,6,6-trimethyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 19788939
Ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 139675801
Methyl 5-bromo-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 153809714
5-(2-Methyl-2-nitropropyl)-2,3-dihydropyran-6-one
CID 163422600
Ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163465210
Butyl 3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 173225996
ethyl (E)-4-methyl-2-methylidene-4-nitrooct-5-enoate
CID 101732280

Frequently Asked Questions

What is the IUPAC name of butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate (CID 152608992) is butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate is CCCCOC(=O)C1=CC=CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is YZCQTIVASSWCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-2-3-7-19-10(14)9-5-4-6-11(8-9,12(15)16)13(17)18/h4-6H,2-3,7-8H2,1H3.
What are the key properties of butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate?
butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 270.24 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 152608992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).