3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one

C17H13Cl2N3O2 — CID 91088869

IUPAC3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one
SMILESO=c1[nH]cc(O)n1[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C17H13Cl2N3O2/c18-12-3-1-9(5-13(12)19)14-4-2-10(7-20-14)11-6-15(11)22-16(23)8-21-17(22)24/h1-5,7-8,11,15,23H,6H2,(H,21,24)/t11-,15+/m0/s1
InChIKeyHHHONMVZLXNIJS-XHDPSFHLSA-N
MW362.22 g/mol
LogP3.98
Rot. Bonds3

About 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one

3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one (PubChem CID 91088869) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one
PubChem CID91088869
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one
SMILESO=c1[nH]cc(O)n1[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C17H13Cl2N3O2/c18-12-3-1-9(5-13(12)19)14-4-2-10(7-20-14)11-6-15(11)22-16(23)8-21-17(22)24/h1-5,7-8,11,15,23H,6H2,(H,21,24)/t11-,15+/m0/s1
InChIKeyHHHONMVZLXNIJS-XHDPSFHLSA-N
XLogP3.98
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one?
The IUPAC name of 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one (CID 91088869) is 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one.
What is the SMILES notation for 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one?
The canonical SMILES for 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one is O=c1[nH]cc(O)n1[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one?
The InChIKey is HHHONMVZLXNIJS-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c18-12-3-1-9(5-13(12)19)14-4-2-10(7-20-14)11-6-15(11)22-16(23)8-21-17(22)24/h1-5,7-8,11,15,23H,6H2,(H,21,24)/t11-,15+/m0/s1.
What are the key properties of 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one?
3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one has a molecular weight of 362.22 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-[6-(3,4-dichlorophenyl)-3-pyridinyl]cyclopropyl]-4-hydroxy-1H-imidazol-2-one is sourced from PubChem (CID 91088869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).