methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate

C12H14N2O4S — CID 178135764

IUPACmethyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CSC2)c1
InChIInChI=1S/C12H14N2O4S/c1-18-12(15)9-2-3-11(14(16)17)10(4-9)13-5-8-6-19-7-8/h2-4,8,13H,5-7H2,1H3
InChIKeyDATLJESEXGFNAX-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.16
Rot. Bonds5

About methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate

methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate (PubChem CID 178135764) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
PubChem CID178135764
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Namemethyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CSC2)c1
InChIInChI=1S/C12H14N2O4S/c1-18-12(15)9-2-3-11(14(16)17)10(4-9)13-5-8-6-19-7-8/h2-4,8,13H,5-7H2,1H3
InChIKeyDATLJESEXGFNAX-UHFFFAOYSA-N
XLogP2.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate
CID 135122899
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
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N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate
CID 133463031

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate?
The IUPAC name of methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate (CID 178135764) is methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCC2CSC2)c1.
What is the InChIKey of methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate?
The InChIKey is DATLJESEXGFNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-18-12(15)9-2-3-11(14(16)17)10(4-9)13-5-8-6-19-7-8/h2-4,8,13H,5-7H2,1H3.
What are the key properties of methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate?
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate has a molecular weight of 282.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate is sourced from PubChem (CID 178135764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).