1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine

C13H14ClN3O3S — CID 88532235

IUPAC1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine
SMILESCOCC1CCCN1c1cc(N=C=S)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-20-7-9-3-2-4-16(9)12-6-11(15-8-21)13(17(18)19)5-10(12)14/h5-6,9H,2-4,7H2,1H3
InChIKeyADBZNAMFIXJQCA-UHFFFAOYSA-N
MW327.79 g/mol
LogP3.60
Rot. Bonds5

About 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine

1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine (PubChem CID 88532235) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine
PubChem CID88532235
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine
SMILESCOCC1CCCN1c1cc(N=C=S)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-20-7-9-3-2-4-16(9)12-6-11(15-8-21)13(17(18)19)5-10(12)14/h5-6,9H,2-4,7H2,1H3
InChIKeyADBZNAMFIXJQCA-UHFFFAOYSA-N
XLogP3.60
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine (CID 88532235) is 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine is COCC1CCCN1c1cc(N=C=S)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine?
The InChIKey is ADBZNAMFIXJQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-20-7-9-3-2-4-16(9)12-6-11(15-8-21)13(17(18)19)5-10(12)14/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine?
1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine has a molecular weight of 327.79 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-isothiocyanato-4-nitrophenyl)-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 88532235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).