4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile

C15H17ClN4O — CID 11220450

IUPAC4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(/N=C2\N(C)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIInChI=1S/C15H17ClN4O/c1-9-11(4-3-10(7-17)14(9)16)18-15-19(2)8-12-13(21)5-6-20(12)15/h3-4,12-13,21H,5-6,8H2,1-2H3/b18-15+/t12-,13-/m1/s1
InChIKeyBCRIHEXPHCZBDQ-BHQQRDBZSA-N
MW304.78 g/mol
LogP1.89
Rot. Bonds1

About 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile

4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile (PubChem CID 11220450) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
PubChem CID11220450
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(/N=C2\N(C)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIInChI=1S/C15H17ClN4O/c1-9-11(4-3-10(7-17)14(9)16)18-15-19(2)8-12-13(21)5-6-20(12)15/h3-4,12-13,21H,5-6,8H2,1-2H3/b18-15+/t12-,13-/m1/s1
InChIKeyBCRIHEXPHCZBDQ-BHQQRDBZSA-N
XLogP1.89
TPSA62.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile (CID 11220450) is 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile is Cc1c(/N=C2\N(C)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl.
What is the InChIKey of 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
The InChIKey is BCRIHEXPHCZBDQ-BHQQRDBZSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-9-11(4-3-10(7-17)14(9)16)18-15-19(2)8-12-13(21)5-6-20(12)15/h3-4,12-13,21H,5-6,8H2,1-2H3/b18-15+/t12-,13-/m1/s1.
What are the key properties of 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile has a molecular weight of 304.78 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R,7aR)-7-hydroxy-2-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 11220450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).