(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone

C12H12N2O2 — CID 169352842

IUPAC(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
SMILESO=C=Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C12H12N2O2/c15-9-13-11-5-3-10(4-6-11)12(16)14-7-1-2-8-14/h3-6H,1-2,7-8H2
InChIKeyIJLOPTMSRVLJLK-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.89
Rot. Bonds2

About (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone

(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone (PubChem CID 169352842) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
PubChem CID169352842
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
SMILESO=C=Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C12H12N2O2/c15-9-13-11-5-3-10(4-6-11)12(16)14-7-1-2-8-14/h3-6H,1-2,7-8H2
InChIKeyIJLOPTMSRVLJLK-UHFFFAOYSA-N
XLogP1.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone
CID 169355284
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
(2-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352411
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
1-[4-(4-isocyanatophenyl)-1,4-diazepan-1-yl]ethanone
CID 169353091

Frequently Asked Questions

What is the IUPAC name of (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone (CID 169352842) is (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone is O=C=Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is IJLOPTMSRVLJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-9-13-11-5-3-10(4-6-11)12(16)14-7-1-2-8-14/h3-6H,1-2,7-8H2.
What are the key properties of (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 216.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatophenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 169352842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).