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

C14H14ClN3O2 — CID 70946252

IUPAC4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(/N=C2\OC[C@@H]3C(O)CCN23)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12?/m1/s1
InChIKeyMNCIEDZVIIWLCH-OLXKDQNTSA-N
MW291.74 g/mol
LogP1.97
Rot. Bonds1

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

4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile (PubChem CID 70946252) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
PubChem CID70946252
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(/N=C2\OC[C@@H]3C(O)CCN23)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12?/m1/s1
InChIKeyMNCIEDZVIIWLCH-OLXKDQNTSA-N
XLogP1.97
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile (CID 70946252) is 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile is Cc1c(/N=C2\OC[C@@H]3C(O)CCN23)ccc(C#N)c1Cl.
What is the InChIKey of 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
The InChIKey is MNCIEDZVIIWLCH-OLXKDQNTSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12?/m1/s1.
What are the key properties of 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile?
4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile has a molecular weight of 291.74 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 70946252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).