3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid

C12H13ClN2O4S — CID 107190058

IUPAC3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
SMILESCN(c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)C1CCSC1
InChIInChI=1S/C12H13ClN2O4S/c1-14(7-2-3-20-6-7)11-9(12(16)17)4-8(15(18)19)5-10(11)13/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyCINQQBNNGIXIOK-UHFFFAOYSA-N
MW316.77 g/mol
LogP2.89
Rot. Bonds4

About 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid

3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid (PubChem CID 107190058) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
PubChem CID107190058
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
SMILESCN(c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)C1CCSC1
InChIInChI=1S/C12H13ClN2O4S/c1-14(7-2-3-20-6-7)11-9(12(16)17)4-8(15(18)19)5-10(11)13/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyCINQQBNNGIXIOK-UHFFFAOYSA-N
XLogP2.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 107191432
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107188928
2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681162
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid (CID 107190058) is 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid is CN(c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O)C1CCSC1.
What is the InChIKey of 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid?
The InChIKey is CINQQBNNGIXIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-14(7-2-3-20-6-7)11-9(12(16)17)4-8(15(18)19)5-10(11)13/h4-5,7H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid?
3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid has a molecular weight of 316.77 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).