2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile

C17H18ClN3O3 — CID 176554564

IUPAC2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C3[C@H](OC(C)C)CCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-9(2)24-13-6-7-20-15(13)16(22)21(17(20)23)12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15H,6-7H2,1-3H3/t13-,15?/m1/s1
InChIKeyLMUVCDMJUHZILG-AFYYWNPRSA-N
MW347.80 g/mol
LogP2.85
Rot. Bonds3

About 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile

2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile (PubChem CID 176554564) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
PubChem CID176554564
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C3[C@H](OC(C)C)CCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-9(2)24-13-6-7-20-15(13)16(22)21(17(20)23)12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15H,6-7H2,1-3H3/t13-,15?/m1/s1
InChIKeyLMUVCDMJUHZILG-AFYYWNPRSA-N
XLogP2.85
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
CID 22252961
2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 58595583
4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754270
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599068
[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 71051578
4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile
CID 89039446
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 71051541
[(1S,7R,7aR)-2-(3-chloro-4-cyano-2-methylphenyl)-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl] methanesulfonate
CID 59754215
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
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
2-chloro-4-[(1R,6R)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 58595700

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile (CID 176554564) is 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C3[C@H](OC(C)C)CCN3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
The InChIKey is LMUVCDMJUHZILG-AFYYWNPRSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-9(2)24-13-6-7-20-15(13)16(22)21(17(20)23)12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15H,6-7H2,1-3H3/t13-,15?/m1/s1.
What are the key properties of 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile?
2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile has a molecular weight of 347.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 176554564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).