methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate

C9H11NO4 — CID 144787090

IUPACmethyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)CCC([N+](=O)[O-])=C1
InChIInChI=1S/C9H11NO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h5H,3-4H2,1-2H3
InChIKeyIGEZMNDAKUFJAV-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate

methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate (PubChem CID 144787090) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
PubChem CID144787090
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)CCC([N+](=O)[O-])=C1
InChIInChI=1S/C9H11NO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h5H,3-4H2,1-2H3
InChIKeyIGEZMNDAKUFJAV-UHFFFAOYSA-N
XLogP1.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.43
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

methyl 4-fluoro-4-[(E)-2-nitroprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
CID 70524176
Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
Methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
Ethyl 5-nitro-4-sulfanylidenecyclohexa-1,5-diene-1-carboxylate
CID 23157952
Methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
CID 59695266
(3-Methoxycarbonyl-5-nitrocyclohexa-2,4-dien-1-ylidene)borinic acid
CID 67316843
Methyl 5-nitro-4-sulfanylidenecyclohexa-1,5-diene-1-carboxylate
CID 88463105
Methyl 2-nitrocyclohexa-1,5-diene-1-carboxylate
CID 91302800
methyl (4Z)-4-[(Z)-but-2-enylidene]-3-methylidene-2-nitrocyclohexa-1,5-diene-1-carboxylate
CID 118081916
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate (CID 144787090) is methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(C)CCC([N+](=O)[O-])=C1.
What is the InChIKey of methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is IGEZMNDAKUFJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate?
methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 144787090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).