2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile

C16H16ClN3O3 — CID 70859579

IUPAC2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile
SMILESCCc1c(N2C(=O)N3CC[C@H](O)C3(C)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H16ClN3O3/c1-3-10-11(5-4-9(8-18)13(10)17)20-14(22)16(2)12(21)6-7-19(16)15(20)23/h4-5,12,21H,3,6-7H2,1-2H3/t12-,16?/m0/s1
InChIKeyJQHZBCLSJYSXFZ-HKALDPMFSA-N
MW333.78 g/mol
LogP2.07
Rot. Bonds2

About 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile

2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile (PubChem CID 70859579) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile
PubChem CID70859579
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile
SMILESCCc1c(N2C(=O)N3CC[C@H](O)C3(C)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H16ClN3O3/c1-3-10-11(5-4-9(8-18)13(10)17)20-14(22)16(2)12(21)6-7-19(16)15(20)23/h4-5,12,21H,3,6-7H2,1-2H3/t12-,16?/m0/s1
InChIKeyJQHZBCLSJYSXFZ-HKALDPMFSA-N
XLogP2.07
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736643
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
4-[(7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 71081026
4-[(1R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 149240374
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
2-chloro-4-[(1S,3R,5S)-3,6-dihydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(hydroxymethyl)benzonitrile
CID 155291129
2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 118462010
4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 146028818
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-chloro-4-(9-ethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile;2-chloro-4-(9-ethyl-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 158622842
2-chloro-4-[(4R,5R,9S)-9-hydroxy-4-methoxy-2-oxo-1-oxa-3-azaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 118453602
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile?
The IUPAC name of 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile (CID 70859579) is 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile is CCc1c(N2C(=O)N3CC[C@H](O)C3(C)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile?
The InChIKey is JQHZBCLSJYSXFZ-HKALDPMFSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-3-10-11(5-4-9(8-18)13(10)17)20-14(22)16(2)12(21)6-7-19(16)15(20)23/h4-5,12,21H,3,6-7H2,1-2H3/t12-,16?/m0/s1.
What are the key properties of 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile?
2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile has a molecular weight of 333.78 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethyl-4-[(7S)-7-hydroxy-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzonitrile is sourced from PubChem (CID 70859579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).