(2-isocyanatophenyl)-pyrrolidin-1-ylmethanone

C12H12N2O2 — CID 169352411

IUPAC(2-isocyanatophenyl)-pyrrolidin-1-ylmethanone
SMILESO=C=Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C12H12N2O2/c15-9-13-11-6-2-1-5-10(11)12(16)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2
InChIKeyDTVMCEUNQVFDFU-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.89
Rot. Bonds2

About (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone

(2-isocyanatophenyl)-pyrrolidin-1-ylmethanone (PubChem CID 169352411) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-isocyanatophenyl)-pyrrolidin-1-ylmethanone
PubChem CID169352411
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(2-isocyanatophenyl)-pyrrolidin-1-ylmethanone
SMILESO=C=Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C12H12N2O2/c15-9-13-11-6-2-1-5-10(11)12(16)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2
InChIKeyDTVMCEUNQVFDFU-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

tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
CID 169353901
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352842
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
2-(piperidine-1-carbonyl)phenolate
CID 101121314
[2-(piperidine-1-carbonyl)phenyl]boronic acid
CID 90477220
8-(pyrrolidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16773543
8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid
CID 16776667
(8-hydroxynaphthalen-1-yl)-piperidin-1-ylmethanone
CID 660137

Frequently Asked Questions

What is the IUPAC name of (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone (CID 169352411) is (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone is O=C=Nc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is DTVMCEUNQVFDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-9-13-11-6-2-1-5-10(11)12(16)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2.
What are the key properties of (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone?
(2-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 (2-isocyanatophenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 169352411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).