1-(4-isocyanato-3-methylphenyl)pyrrolidine

C12H14N2O — CID 169353213

IUPAC1-(4-isocyanato-3-methylphenyl)pyrrolidine
SMILESCc1cc(N2CCCC2)ccc1N=C=O
InChIInChI=1S/C12H14N2O/c1-10-8-11(14-6-2-3-7-14)4-5-12(10)13-9-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyFUGXIPNGUCJNBH-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.56
Rot. Bonds2

About 1-(4-isocyanato-3-methylphenyl)pyrrolidine

1-(4-isocyanato-3-methylphenyl)pyrrolidine (PubChem CID 169353213) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-(4-isocyanato-3-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-isocyanato-3-methylphenyl)pyrrolidine
PubChem CID169353213
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-(4-isocyanato-3-methylphenyl)pyrrolidine
SMILESCc1cc(N2CCCC2)ccc1N=C=O
InChIInChI=1S/C12H14N2O/c1-10-8-11(14-6-2-3-7-14)4-5-12(10)13-9-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyFUGXIPNGUCJNBH-UHFFFAOYSA-N
XLogP2.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine
CID 169355749
2-methyl-4-pyrrolidin-1-ylphenol;hydrobromide
CID 154577359
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
1-(4-ethynyl-3-methylphenyl)piperidine
CID 169489218
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene
CID 87355583
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
(2-methyl-4-piperidin-1-ylphenyl)methylidenehydrazine
CID 168530146
4-isocyanato-3-methylbenzenesulfonyl chloride
CID 154093525

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanato-3-methylphenyl)pyrrolidine?
The IUPAC name of 1-(4-isocyanato-3-methylphenyl)pyrrolidine (CID 169353213) is 1-(4-isocyanato-3-methylphenyl)pyrrolidine.
What is the SMILES notation for 1-(4-isocyanato-3-methylphenyl)pyrrolidine?
The canonical SMILES for 1-(4-isocyanato-3-methylphenyl)pyrrolidine is Cc1cc(N2CCCC2)ccc1N=C=O.
What is the InChIKey of 1-(4-isocyanato-3-methylphenyl)pyrrolidine?
The InChIKey is FUGXIPNGUCJNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-10-8-11(14-6-2-3-7-14)4-5-12(10)13-9-15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-isocyanato-3-methylphenyl)pyrrolidine?
1-(4-isocyanato-3-methylphenyl)pyrrolidine has a molecular weight of 202.26 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanato-3-methylphenyl)pyrrolidine is sourced from PubChem (CID 169353213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).