1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid

C13H20N2O8 — CID 175523332

IUPAC1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
SMILESCOCCOc1ccc([N+](=O)[O-])cc1OCCOC.NC(=O)O
InChIInChI=1S/C12H17NO6.CH3NO2/c1-16-5-7-18-11-4-3-10(13(14)15)9-12(11)19-8-6-17-2;2-1(3)4/h3-4,9H,5-8H2,1-2H3;2H2,(H,3,4)
InChIKeyOOJWBQWTCOQOSK-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.27
Rot. Bonds9

About 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid

1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid (PubChem CID 175523332) has the molecular formula C13H20N2O8 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid.

Molecular Properties

Compound Name1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
PubChem CID175523332
Molecular FormulaC13H20N2O8
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
SMILESCOCCOc1ccc([N+](=O)[O-])cc1OCCOC.NC(=O)O
InChIInChI=1S/C12H17NO6.CH3NO2/c1-16-5-7-18-11-4-3-10(13(14)15)9-12(11)19-8-6-17-2;2-1(3)4/h3-4,9H,5-8H2,1-2H3;2H2,(H,3,4)
InChIKeyOOJWBQWTCOQOSK-UHFFFAOYSA-N
XLogP1.27
TPSA143.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
N-[2-[2-(2-acetamidoethoxy)-4-nitrophenoxy]ethyl]acetamide
CID 5311932
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid?
The IUPAC name of 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid (CID 175523332) is 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid.
What is the SMILES notation for 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid?
The canonical SMILES for 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid is COCCOc1ccc([N+](=O)[O-])cc1OCCOC.NC(=O)O.
What is the InChIKey of 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid?
The InChIKey is OOJWBQWTCOQOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6.CH3NO2/c1-16-5-7-18-11-4-3-10(13(14)15)9-12(11)19-8-6-17-2;2-1(3)4/h3-4,9H,5-8H2,1-2H3;2H2,(H,3,4).
What are the key properties of 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid?
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid has a molecular weight of 332.31 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid is sourced from PubChem (CID 175523332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).