[(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea

C12H13N3O — CID 121010699

IUPAC[(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea
SMILESNC(=O)N/N=C1/C=C(c2ccccc2)CC1
InChIInChI=1S/C12H13N3O/c13-12(16)15-14-11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,15,16)/b14-11+
InChIKeyIBKXITOORIOFSH-SDNWHVSQSA-N
MW215.26 g/mol
LogP1.89
Rot. Bonds2

About [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea

[(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea (PubChem CID 121010699) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea
PubChem CID121010699
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name[(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea
SMILESNC(=O)N/N=C1/C=C(c2ccccc2)CC1
InChIInChI=1S/C12H13N3O/c13-12(16)15-14-11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,15,16)/b14-11+
InChIKeyIBKXITOORIOFSH-SDNWHVSQSA-N
XLogP1.89
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.89
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 [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea?
The IUPAC name of [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea (CID 121010699) is [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea.
What is the SMILES notation for [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea?
The canonical SMILES for [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea is NC(=O)N/N=C1/C=C(c2ccccc2)CC1.
What is the InChIKey of [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea?
The InChIKey is IBKXITOORIOFSH-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H13N3O/c13-12(16)15-14-11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,15,16)/b14-11+.
What are the key properties of [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea?
[(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea has a molecular weight of 215.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-phenylcyclopent-2-en-1-ylidene)amino]urea is sourced from PubChem (CID 121010699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).