4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide

C9H12N2O — CID 91067611

IUPAC4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESNCC1=CC=C(C(N)=O)CC=C1
InChIInChI=1S/C9H12N2O/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-2,4-5H,3,6,10H2,(H2,11,12)
InChIKeyVXGYXISPPSIEGP-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.24
Rot. Bonds2

About 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide

4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 91067611) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID91067611
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESNCC1=CC=C(C(N)=O)CC=C1
InChIInChI=1S/C9H12N2O/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-2,4-5H,3,6,10H2,(H2,11,12)
InChIKeyVXGYXISPPSIEGP-UHFFFAOYSA-N
XLogP0.24
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide (CID 91067611) is 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide is NCC1=CC=C(C(N)=O)CC=C1.
What is the InChIKey of 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is VXGYXISPPSIEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-2,4-5H,3,6,10H2,(H2,11,12).
What are the key properties of 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide?
4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 164.21 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 91067611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).