[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid

C13H17N3O9S — CID 178051957

IUPAC[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid
SMILESC/N=C(/N(C)C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C13H17N3O9S/c1-14-12(26(20,21)22)15(2)13(17)25-7-8-5-10(23-3)11(24-4)6-9(8)16(18)19/h5-6H,7H2,1-4H3,(H,20,21,22)/b14-12-
InChIKeyKLVQFPGEUJYAEA-OWBHPGMISA-N
MW391.36 g/mol
LogP1.05
Rot. Bonds5

About [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid

[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid (PubChem CID 178051957) has the molecular formula C13H17N3O9S and a molecular weight of 391.36 g/mol. Its IUPAC name is [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid.

Molecular Properties

Compound Name[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid
PubChem CID178051957
Molecular FormulaC13H17N3O9S
Molecular Weight391.36 g/mol
Exact Mass391.07
IUPAC Name[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid
SMILESC/N=C(/N(C)C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C13H17N3O9S/c1-14-12(26(20,21)22)15(2)13(17)25-7-8-5-10(23-3)11(24-4)6-9(8)16(18)19/h5-6H,7H2,1-4H3,(H,20,21,22)/b14-12-
InChIKeyKLVQFPGEUJYAEA-OWBHPGMISA-N
XLogP1.05
TPSA157.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(4,5-dimethoxy-2-nitrophenyl)methoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 70979475
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688

Frequently Asked Questions

What is the IUPAC name of [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid?
The IUPAC name of [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid (CID 178051957) is [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid.
What is the SMILES notation for [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid?
The canonical SMILES for [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid is C/N=C(/N(C)C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])S(=O)(=O)O.
What is the InChIKey of [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid?
The InChIKey is KLVQFPGEUJYAEA-OWBHPGMISA-N. The full InChI is InChI=1S/C13H17N3O9S/c1-14-12(26(20,21)22)15(2)13(17)25-7-8-5-10(23-3)11(24-4)6-9(8)16(18)19/h5-6H,7H2,1-4H3,(H,20,21,22)/b14-12-.
What are the key properties of [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid?
[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid has a molecular weight of 391.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid is sourced from PubChem (CID 178051957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).