4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile

C12H13ClN2O2S — CID 81039334

IUPAC4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H13ClN2O2S/c13-10-4-3-9(7-14)12(6-10)15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,8H2
InChIKeyNPJWWQUZRVYTQR-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.20
Rot. Bonds3

About 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile

4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile (PubChem CID 81039334) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile
PubChem CID81039334
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H13ClN2O2S/c13-10-4-3-9(7-14)12(6-10)15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,8H2
InChIKeyNPJWWQUZRVYTQR-UHFFFAOYSA-N
XLogP2.20
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile
CID 107934013
2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
CID 81038557
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
2-(2-bicyclo[2.2.1]heptanylmethylamino)-4-chlorobenzonitrile
CID 63683527
4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
CID 115637534
2-(5-chloro-2-cyanoanilino)-N-cycloheptylacetamide
CID 64919202
4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81038764
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile (CID 81039334) is 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCC1CCCS1(=O)=O.
What is the InChIKey of 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile?
The InChIKey is NPJWWQUZRVYTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-10-4-3-9(7-14)12(6-10)15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,8H2.
What are the key properties of 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile?
4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile has a molecular weight of 284.77 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 81039334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).