ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate

C11H16FNO4 — CID 143386812

IUPACethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
SMILESCC.COC(=O)C1=CCCC(F)C([N+](=O)[O-])=C1
InChIInChI=1S/C9H10FNO4.C2H6/c1-15-9(12)6-3-2-4-7(10)8(5-6)11(13)14;1-2/h3,5,7H,2,4H2,1H3;1-2H3
InChIKeyRFLYGCBZWULYCJ-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.40
Rot. Bonds2

About ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate

ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate (PubChem CID 143386812) has the molecular formula C11H16FNO4 and a molecular weight of 245.25 g/mol. Its IUPAC name is ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
PubChem CID143386812
Molecular FormulaC11H16FNO4
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Nameethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
SMILESCC.COC(=O)C1=CCCC(F)C([N+](=O)[O-])=C1
InChIInChI=1S/C9H10FNO4.C2H6/c1-15-9(12)6-3-2-4-7(10)8(5-6)11(13)14;1-2/h3,5,7H,2,4H2,1H3;1-2H3
InChIKeyRFLYGCBZWULYCJ-UHFFFAOYSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.40
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
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
methyl (2Z,3E,5Z)-5-(1-fluoroethyl)-3-nitro-6-nitroso-2-propylidenehepta-3,5-dienoate
CID 167079863
Methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
CID 172514211
Methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate
CID 143758563
Methyl 2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 144787090
methyl (2E,3Z)-2-ethylidene-5-nitrohexa-3,5-dienoate
CID 156272280
Methyl 5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 161527274

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate (CID 143386812) is ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate is CC.COC(=O)C1=CCCC(F)C([N+](=O)[O-])=C1.
What is the InChIKey of ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
The InChIKey is RFLYGCBZWULYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4.C2H6/c1-15-9(12)6-3-2-4-7(10)8(5-6)11(13)14;1-2/h3,5,7H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate?
ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate has a molecular weight of 245.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 143386812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).