N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline

C12H16N2O5S — CID 63671286

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCC2CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-19-12-6-10(2-3-11(12)14(15)16)13-7-9-4-5-20(17,18)8-9/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyGHVURVYHWVTBSP-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.45
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline

N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline (PubChem CID 63671286) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
PubChem CID63671286
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCC2CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-19-12-6-10(2-3-11(12)14(15)16)13-7-9-4-5-20(17,18)8-9/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyGHVURVYHWVTBSP-UHFFFAOYSA-N
XLogP1.45
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.45
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

4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
CID 115657198
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 61058874
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline (CID 63671286) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline is COc1cc(NCC2CCS(=O)(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline?
The InChIKey is GHVURVYHWVTBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-12-6-10(2-3-11(12)14(15)16)13-7-9-4-5-20(17,18)8-9/h2-3,6,9,13H,4-5,7-8H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline has a molecular weight of 300.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 63671286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).