carbamoylurea;perylene-3-carbonitrile

C23H16N4O2 — CID 87962233

IUPACcarbamoylurea;perylene-3-carbonitrile
SMILESN#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.NC(=O)NC(N)=O
InChIInChI=1S/C21H11N.C2H5N3O2/c22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19;3-1(6)5-2(4)7/h1-11H;(H5,3,4,5,6,7)
InChIKeyORHOPZBMAMHQQK-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.34
Rot. Bonds

About carbamoylurea;perylene-3-carbonitrile

carbamoylurea;perylene-3-carbonitrile (PubChem CID 87962233) has the molecular formula C23H16N4O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is carbamoylurea;perylene-3-carbonitrile.

Molecular Properties

Compound Namecarbamoylurea;perylene-3-carbonitrile
PubChem CID87962233
Molecular FormulaC23H16N4O2
Molecular Weight380.41 g/mol
Exact Mass380.13
IUPAC Namecarbamoylurea;perylene-3-carbonitrile
SMILESN#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.NC(=O)NC(N)=O
InChIInChI=1S/C21H11N.C2H5N3O2/c22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19;3-1(6)5-2(4)7/h1-11H;(H5,3,4,5,6,7)
InChIKeyORHOPZBMAMHQQK-UHFFFAOYSA-N
XLogP4.34
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoylurea;perylene-3-carbonitrile?
The IUPAC name of carbamoylurea;perylene-3-carbonitrile (CID 87962233) is carbamoylurea;perylene-3-carbonitrile.
What is the SMILES notation for carbamoylurea;perylene-3-carbonitrile?
The canonical SMILES for carbamoylurea;perylene-3-carbonitrile is N#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.NC(=O)NC(N)=O.
What is the InChIKey of carbamoylurea;perylene-3-carbonitrile?
The InChIKey is ORHOPZBMAMHQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N.C2H5N3O2/c22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19;3-1(6)5-2(4)7/h1-11H;(H5,3,4,5,6,7).
What are the key properties of carbamoylurea;perylene-3-carbonitrile?
carbamoylurea;perylene-3-carbonitrile has a molecular weight of 380.41 g/mol, XLogP of 4.34, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylurea;perylene-3-carbonitrile is sourced from PubChem (CID 87962233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).