7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide

C12H18N2O — CID 123944981

IUPAC7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(C)(CCC)CC=C1C(N)=O
InChIInChI=1S/C12H18N2O/c1-3-6-12(2)7-4-9(11(14)15)10(13)5-8-12/h4-5,8,13H,3,6-7H2,1-2H3,(H2,14,15)/b13-10+
InChIKeyQHLZTDAPBRDAAJ-JLHYYAGUSA-N
MW206.29 g/mol
LogP2.18
Rot. Bonds3

About 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide

7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide (PubChem CID 123944981) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide
PubChem CID123944981
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(C)(CCC)CC=C1C(N)=O
InChIInChI=1S/C12H18N2O/c1-3-6-12(2)7-4-9(11(14)15)10(13)5-8-12/h4-5,8,13H,3,6-7H2,1-2H3,(H2,14,15)/b13-10+
InChIKeyQHLZTDAPBRDAAJ-JLHYYAGUSA-N
XLogP2.18
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide?
The IUPAC name of 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide (CID 123944981) is 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide.
What is the SMILES notation for 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide?
The canonical SMILES for 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide is [H]/N=C1\C=CC(C)(CCC)CC=C1C(N)=O.
What is the InChIKey of 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide?
The InChIKey is QHLZTDAPBRDAAJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-6-12(2)7-4-9(11(14)15)10(13)5-8-12/h4-5,8,13H,3,6-7H2,1-2H3,(H2,14,15)/b13-10+.
What are the key properties of 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide?
7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide has a molecular weight of 206.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-4-methyl-4-propylcyclohepta-1,5-diene-1-carboxamide is sourced from PubChem (CID 123944981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).