1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea

C15H16Cl2N4O — CID 167339628

IUPAC1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)NCc1cc(Cl)ccc1Cl)C2
InChIInChI=1S/C15H16Cl2N4O/c16-10-1-3-12(17)9(5-10)7-19-15(22)20-13-6-11-2-4-14(13)21(11)8-18/h1,3,5,11,13-14H,2,4,6-7H2,(H2,19,20,22)/t11-,13+,14+/m0/s1
InChIKeyUZIUIJZPROKBPA-IACUBPJLSA-N
MW339.23 g/mol
LogP2.88
Rot. Bonds3

About 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea

1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea (PubChem CID 167339628) has the molecular formula C15H16Cl2N4O and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea
PubChem CID167339628
Molecular FormulaC15H16Cl2N4O
Molecular Weight339.23 g/mol
Exact Mass338.07
IUPAC Name1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)NCc1cc(Cl)ccc1Cl)C2
InChIInChI=1S/C15H16Cl2N4O/c16-10-1-3-12(17)9(5-10)7-19-15(22)20-13-6-11-2-4-14(13)21(11)8-18/h1,3,5,11,13-14H,2,4,6-7H2,(H2,19,20,22)/t11-,13+,14+/m0/s1
InChIKeyUZIUIJZPROKBPA-IACUBPJLSA-N
XLogP2.88
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea?
The IUPAC name of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea (CID 167339628) is 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea.
What is the SMILES notation for 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea?
The canonical SMILES for 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)NCc1cc(Cl)ccc1Cl)C2.
What is the InChIKey of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea?
The InChIKey is UZIUIJZPROKBPA-IACUBPJLSA-N. The full InChI is InChI=1S/C15H16Cl2N4O/c16-10-1-3-12(17)9(5-10)7-19-15(22)20-13-6-11-2-4-14(13)21(11)8-18/h1,3,5,11,13-14H,2,4,6-7H2,(H2,19,20,22)/t11-,13+,14+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea?
1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea has a molecular weight of 339.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2,5-dichlorophenyl)methyl]urea is sourced from PubChem (CID 167339628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).