2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid

C13H16N2O4S — CID 80738165

IUPAC2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCC1(CNc2ccc([N+](=O)[O-])cc2C(=O)O)CCCS1
InChIInChI=1S/C13H16N2O4S/c1-13(5-2-6-20-13)8-14-11-4-3-9(15(18)19)7-10(11)12(16)17/h3-4,7,14H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyJKPBXMZCRRMYKS-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid

2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid (PubChem CID 80738165) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
PubChem CID80738165
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCC1(CNc2ccc([N+](=O)[O-])cc2C(=O)O)CCCS1
InChIInChI=1S/C13H16N2O4S/c1-13(5-2-6-20-13)8-14-11-4-3-9(15(18)19)7-10(11)12(16)17/h3-4,7,14H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyJKPBXMZCRRMYKS-UHFFFAOYSA-N
XLogP2.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.99
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-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317
2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
CID 104500803
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 80725009
1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80853487
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80853026
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid (CID 80738165) is 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid is CC1(CNc2ccc([N+](=O)[O-])cc2C(=O)O)CCCS1.
What is the InChIKey of 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid?
The InChIKey is JKPBXMZCRRMYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(5-2-6-20-13)8-14-11-4-3-9(15(18)19)7-10(11)12(16)17/h3-4,7,14H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid?
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid has a molecular weight of 296.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 80738165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).