1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea

C9H15N3O — CID 89324346

IUPAC1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea
SMILESCN(N)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C9H15N3O/c1-12(10)9(13)11-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7,10H2,1H3,(H,11,13)
InChIKeyJDAJLBCMTUDWRE-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.78
Rot. Bonds2

About 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea

1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea (PubChem CID 89324346) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea
PubChem CID89324346
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea
SMILESCN(N)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C9H15N3O/c1-12(10)9(13)11-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7,10H2,1H3,(H,11,13)
InChIKeyJDAJLBCMTUDWRE-UHFFFAOYSA-N
XLogP0.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea?
The IUPAC name of 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea (CID 89324346) is 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea.
What is the SMILES notation for 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea?
The canonical SMILES for 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea is CN(N)C(=O)NCC1=CCCC=C1.
What is the InChIKey of 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea?
The InChIKey is JDAJLBCMTUDWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12(10)9(13)11-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7,10H2,1H3,(H,11,13).
What are the key properties of 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea?
1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea has a molecular weight of 181.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea is sourced from PubChem (CID 89324346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).