methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate

C9H11NO2 — CID 143659572

IUPACmethyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(N)=CC1
InChIInChI=1S/C9H11NO2/c1-12-9(11)7-3-2-4-8(10)6-5-7/h2-4,6H,5,10H2,1H3
InChIKeyKBPYKQPTJINBSO-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.89
Rot. Bonds1

About methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate

methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 143659572) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate
PubChem CID143659572
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(N)=CC1
InChIInChI=1S/C9H11NO2/c1-12-9(11)7-3-2-4-8(10)6-5-7/h2-4,6H,5,10H2,1H3
InChIKeyKBPYKQPTJINBSO-UHFFFAOYSA-N
XLogP0.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 71445290
1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
1,3-Cyclopentadiene-1,3-dicarboxylic acid, 5-(1-aminoethylidene)-2-methyl-, dimethyl ester
CID 5374413
Methyl 3-aminocyclopenta-1,3-diene-1-carboxylate
CID 20619345
methyl (2E)-2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 22060409
Methyl 4-aminocyclopenta-1,3-diene-1-carboxylate
CID 55284515
Ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58182888
Methyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58717205
Methyl 2-(3-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 66758733
3-(Methoxycarbonylmethylene)aniline
CID 66758734
(3-Amino-5-methoxycarbonylcyclohexa-2,4-dien-1-ylidene)borinic acid
CID 67315766
Methyl 6-aminocyclohepta-1,3,5-triene-1-carboxylate
CID 70597623

Frequently Asked Questions

What is the IUPAC name of methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate (CID 143659572) is methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate is COC(=O)C1=CC=CC(N)=CC1.
What is the InChIKey of methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is KBPYKQPTJINBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-12-9(11)7-3-2-4-8(10)6-5-7/h2-4,6H,5,10H2,1H3.
What are the key properties of methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate?
methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 143659572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).