ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate

C10H12ClNO4 — CID 139675801

IUPACethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(Cl)C(C)([N+](=O)[O-])C1
InChIInChI=1S/C10H12ClNO4/c1-3-16-9(13)7-4-5-8(11)10(2,6-7)12(14)15/h4-5H,3,6H2,1-2H3
InChIKeyJWTAAXTVLKGUMT-UHFFFAOYSA-N
MW245.66 g/mol
LogP2.04
Rot. Bonds3

About ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate

ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate (PubChem CID 139675801) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
PubChem CID139675801
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Nameethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(Cl)C(C)([N+](=O)[O-])C1
InChIInChI=1S/C10H12ClNO4/c1-3-16-9(13)7-4-5-8(11)10(2,6-7)12(14)15/h4-5H,3,6H2,1-2H3
InChIKeyJWTAAXTVLKGUMT-UHFFFAOYSA-N
XLogP2.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.04
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 5,6,6-trimethyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 19788939
Methyl 4-bromo-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate
CID 20040343
Butyl 5,5-dinitrocyclohexa-1,3-diene-1-carboxylate
CID 152608992
5-(2-Methyl-2-nitropropyl)-2,3-dihydropyran-6-one
CID 163422600
Ethyl 4,6-dimethyl-2-methylidene-4-nitrohept-5-enoate
CID 85981811

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate (CID 139675801) is ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C(Cl)C(C)([N+](=O)[O-])C1.
What is the InChIKey of ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JWTAAXTVLKGUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-3-16-9(13)7-4-5-8(11)10(2,6-7)12(14)15/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate?
ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 245.66 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-methyl-5-nitrocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139675801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).