2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile

C12H14N2O3S — CID 107467134

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O3S/c1-17-11-4-2-3-9(7-13)12(11)14-10-5-6-18(15,16)8-10/h2-4,10,14H,5-6,8H2,1H3
InChIKeyZQDSKHGMCCSFOC-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.17
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile

2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile (PubChem CID 107467134) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
PubChem CID107467134
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O3S/c1-17-11-4-2-3-9(7-13)12(11)14-10-5-6-18(15,16)8-10/h2-4,10,14H,5-6,8H2,1H3
InChIKeyZQDSKHGMCCSFOC-UHFFFAOYSA-N
XLogP1.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hydroxycyclohexyl)amino]-3-methoxybenzonitrile
CID 107466646
2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 107106517
2-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 107466821
3-methoxy-2-[(3-methylsulfonylcyclohexyl)amino]benzonitrile
CID 107467482
2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
CID 107466643
3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile
CID 107466782
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
3-methoxy-2-[(2-methylsulfonylcyclopentyl)amino]benzonitrile
CID 107466799
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methoxybenzonitrile
CID 107466723
2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 114880486
2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
CID 81298951
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile (CID 107467134) is 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile?
The InChIKey is ZQDSKHGMCCSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-17-11-4-2-3-9(7-13)12(11)14-10-5-6-18(15,16)8-10/h2-4,10,14H,5-6,8H2,1H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile?
2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile has a molecular weight of 266.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107467134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).