ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate

C10H13NO4 — CID 163465210

IUPACethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC([N+](=O)[O-])=C(C)CC1
InChIInChI=1S/C10H13NO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h6H,3-5H2,1-2H3
InChIKeyBRZRJIGWTCJTSH-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.82
Rot. Bonds3

About ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate

ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 163465210) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID163465210
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Nameethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC([N+](=O)[O-])=C(C)CC1
InChIInChI=1S/C10H13NO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h6H,3-5H2,1-2H3
InChIKeyBRZRJIGWTCJTSH-UHFFFAOYSA-N
XLogP1.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.82
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
Ethyl 3-nitro-6-oxocyclohexa-1,3-diene-1-carboxylate
CID 22748469
Methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 57279638
Methyl 4-butoxy-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 68014388
Propan-2-yl 4-butoxy-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 68014398
ethyl (Z,2Z)-3-ethyl-2-(1-nitroethylidene)pent-3-enoate
CID 144415631
Butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate
CID 152608992
methyl (2Z)-2-but-1-en-2-yl-3-nitropenta-2,4-dienoate
CID 156741249
Methyl 2-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 163429641
Methyl 4-cyano-2-nitrocyclohexa-1,3-diene-1-carboxylate
CID 166675782
Butyl 3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 173225996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate (CID 163465210) is ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC([N+](=O)[O-])=C(C)CC1.
What is the InChIKey of ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BRZRJIGWTCJTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate?
ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163465210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).