(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane

C13H20N2O6 — CID 170600738

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
SMILESCC.CNC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6.C2H6/c1-12-11(14)19-6-7-4-9(17-2)10(18-3)5-8(7)13(15)16;1-2/h4-5H,6H2,1-3H3,(H,12,14);1-2H3
InChIKeyKCZKSKJNLVHXHS-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.49
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane

(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane (PubChem CID 170600738) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
PubChem CID170600738
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
SMILESCC.CNC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6.C2H6/c1-12-11(14)19-6-7-4-9(17-2)10(18-3)5-8(7)13(15)16;1-2/h4-5H,6H2,1-3H3,(H,12,14);1-2H3
InChIKeyKCZKSKJNLVHXHS-UHFFFAOYSA-N
XLogP2.49
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.49
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

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate
CID 142127917
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
ethane;S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 144579876
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
S-propyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077368
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
S-(2-iodoethyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 90077434
S-(3,3-dimethylbutyl) 3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2,2-dimethylpropanethioate
CID 118333711

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane (CID 170600738) is (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane is CC.CNC(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane?
The InChIKey is KCZKSKJNLVHXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6.C2H6/c1-12-11(14)19-6-7-4-9(17-2)10(18-3)5-8(7)13(15)16;1-2/h4-5H,6H2,1-3H3,(H,12,14);1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane?
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane has a molecular weight of 300.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane is sourced from PubChem (CID 170600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).