N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine

C12H16N2O5S — CID 43717817

IUPACN-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N2O5S/c1-19-12-3-2-10(14(15)16)8-11(12)13-9-4-6-20(17,18)7-5-9/h2-3,8-9,13H,4-7H2,1H3
InChIKeyNEFHKKCAJZOYRE-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.59
Rot. Bonds4

About N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine

N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine (PubChem CID 43717817) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
PubChem CID43717817
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16N2O5S/c1-19-12-3-2-10(14(15)16)8-11(12)13-9-4-6-20(17,18)7-5-9/h2-3,8-9,13H,4-7H2,1H3
InChIKeyNEFHKKCAJZOYRE-UHFFFAOYSA-N
XLogP1.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.59
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

N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658389
1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458282
N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine
CID 63749163
N-[3-[(1,1-dioxothian-4-yl)amino]-4-methoxyphenyl]acetamide
CID 43715791
N-(2-methoxy-5-nitrophenyl)-4-methylthiolan-3-amine
CID 114285156
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 2981366
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947088
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947091
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine
CID 11898910
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine (CID 43717817) is N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine is COc1ccc([N+](=O)[O-])cc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine?
The InChIKey is NEFHKKCAJZOYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-12-3-2-10(14(15)16)8-11(12)13-9-4-6-20(17,18)7-5-9/h2-3,8-9,13H,4-7H2,1H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine?
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine has a molecular weight of 300.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43717817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).