methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate

C9H10FNO2 — CID 142819048

IUPACmethyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=C(N)CC=C(F)C=C1
InChIInChI=1S/C9H10FNO2/c1-13-9(12)7-4-2-6(10)3-5-8(7)11/h2-4H,5,11H2,1H3
InChIKeyTUGJDTYSWJBPDK-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.19
Rot. Bonds1

About methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate

methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 142819048) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
PubChem CID142819048
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Namemethyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=C(N)CC=C(F)C=C1
InChIInChI=1S/C9H10FNO2/c1-13-9(12)7-4-2-6(10)3-5-8(7)11/h2-4H,5,11H2,1H3
InChIKeyTUGJDTYSWJBPDK-UHFFFAOYSA-N
XLogP1.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 12101946
methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate
CID 164882976
methyl (Z)-5-amino-2-ethenyl-3-fluoropent-2-enoate
CID 169955343
methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate
CID 176942836
Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 71445290
ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 135009610
methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 2779399
Methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5238904
methyl (E,2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5709080
methyl (E,2E)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 6394593
ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate
CID 11687273
methyl (3Z)-2-(aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 44717428

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate (CID 142819048) is methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate is COC(=O)C1=C(N)CC=C(F)C=C1.
What is the InChIKey of methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is TUGJDTYSWJBPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-13-9(12)7-4-2-6(10)3-5-8(7)11/h2-4H,5,11H2,1H3.
What are the key properties of methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate?
methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 183.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 142819048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).