3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid

C11H11ClN2O4S — CID 107191432

IUPAC3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NC1CCSC1
InChIInChI=1S/C11H11ClN2O4S/c12-9-4-7(14(17)18)3-8(11(15)16)10(9)13-6-1-2-19-5-6/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKeyJTYKRDQNOYLDFZ-UHFFFAOYSA-N
MW302.74 g/mol
LogP2.86
Rot. Bonds4

About 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid

3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid (PubChem CID 107191432) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
PubChem CID107191432
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NC1CCSC1
InChIInChI=1S/C11H11ClN2O4S/c12-9-4-7(14(17)18)3-8(11(15)16)10(9)13-6-1-2-19-5-6/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKeyJTYKRDQNOYLDFZ-UHFFFAOYSA-N
XLogP2.86
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 52.86
H-Bond Donors ≤ 52
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-(oxan-3-ylamino)benzoic acid
CID 107190717
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
CID 107190058
2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063366
2-chloro-5-(thiolan-3-ylamino)benzoic acid
CID 43736227
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
CID 107191107
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid (CID 107191432) is 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NC1CCSC1.
What is the InChIKey of 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid?
The InChIKey is JTYKRDQNOYLDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c12-9-4-7(14(17)18)3-8(11(15)16)10(9)13-6-1-2-19-5-6/h3-4,6,13H,1-2,5H2,(H,15,16).
What are the key properties of 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid?
3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid has a molecular weight of 302.74 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 107191432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).