2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid

C11H14N2O4S — CID 113472830

IUPAC2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
SMILESCSCC(C)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-7(6-18-2)12-10-8(11(14)15)4-3-5-9(10)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15)
InChIKeyPINRMYYRGLMQTF-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.46
Rot. Bonds6

About 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid

2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid (PubChem CID 113472830) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
PubChem CID113472830
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
SMILESCSCC(C)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-7(6-18-2)12-10-8(11(14)15)4-3-5-9(10)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15)
InChIKeyPINRMYYRGLMQTF-UHFFFAOYSA-N
XLogP2.46
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.46
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

2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 115932167
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid?
The IUPAC name of 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid (CID 113472830) is 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid is CSCC(C)Nc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid?
The InChIKey is PINRMYYRGLMQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7(6-18-2)12-10-8(11(14)15)4-3-5-9(10)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid?
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid has a molecular weight of 270.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 113472830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).