methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate

C9H12N2O2 — CID 163780904

IUPACmethyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1(N)C=CC=CC(N)=C1
InChIInChI=1S/C9H12N2O2/c1-13-8(12)9(11)5-3-2-4-7(10)6-9/h2-6H,10-11H2,1H3
InChIKeyMOMXCJLLRFDVCY-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.17
Rot. Bonds1

About methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate

methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate (PubChem CID 163780904) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate
PubChem CID163780904
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1(N)C=CC=CC(N)=C1
InChIInChI=1S/C9H12N2O2/c1-13-8(12)9(11)5-3-2-4-7(10)6-9/h2-6H,10-11H2,1H3
InChIKeyMOMXCJLLRFDVCY-UHFFFAOYSA-N
XLogP-0.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate?
The IUPAC name of methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate (CID 163780904) is methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate is COC(=O)C1(N)C=CC=CC(N)=C1.
What is the InChIKey of methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate?
The InChIKey is MOMXCJLLRFDVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-8(12)9(11)5-3-2-4-7(10)6-9/h2-6H,10-11H2,1H3.
What are the key properties of methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate?
methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate has a molecular weight of 180.21 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 163780904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).