(cyclohexa-1,5-dien-1-ylmethylideneamino)urea

C8H11N3O — CID 123357042

IUPAC(cyclohexa-1,5-dien-1-ylmethylideneamino)urea
SMILESNC(=O)NN=CC1=CCCC=C1
InChIInChI=1S/C8H11N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h2,4-6H,1,3H2,(H3,9,11,12)
InChIKeyKGFMCTNRURQXJL-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.92
Rot. Bonds2

About (cyclohexa-1,5-dien-1-ylmethylideneamino)urea

(cyclohexa-1,5-dien-1-ylmethylideneamino)urea (PubChem CID 123357042) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is (cyclohexa-1,5-dien-1-ylmethylideneamino)urea.

Molecular Properties

Compound Name(cyclohexa-1,5-dien-1-ylmethylideneamino)urea
PubChem CID123357042
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name(cyclohexa-1,5-dien-1-ylmethylideneamino)urea
SMILESNC(=O)NN=CC1=CCCC=C1
InChIInChI=1S/C8H11N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h2,4-6H,1,3H2,(H3,9,11,12)
InChIKeyKGFMCTNRURQXJL-UHFFFAOYSA-N
XLogP0.92
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (cyclohexa-1,5-dien-1-ylmethylideneamino)urea?
The IUPAC name of (cyclohexa-1,5-dien-1-ylmethylideneamino)urea (CID 123357042) is (cyclohexa-1,5-dien-1-ylmethylideneamino)urea.
What is the SMILES notation for (cyclohexa-1,5-dien-1-ylmethylideneamino)urea?
The canonical SMILES for (cyclohexa-1,5-dien-1-ylmethylideneamino)urea is NC(=O)NN=CC1=CCCC=C1.
What is the InChIKey of (cyclohexa-1,5-dien-1-ylmethylideneamino)urea?
The InChIKey is KGFMCTNRURQXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h2,4-6H,1,3H2,(H3,9,11,12).
What are the key properties of (cyclohexa-1,5-dien-1-ylmethylideneamino)urea?
(cyclohexa-1,5-dien-1-ylmethylideneamino)urea has a molecular weight of 165.20 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexa-1,5-dien-1-ylmethylideneamino)urea is sourced from PubChem (CID 123357042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).