[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate

C10H10ClNO6 — CID 87919292

IUPAC[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate
SMILESCOC(OC)(OC(=O)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO6/c1-16-10(17-2,18-9(11)13)7-5-3-4-6-8(7)12(14)15/h3-6H,1-2H3
InChIKeyPQBZSAVNDQMMTB-UHFFFAOYSA-N
MW275.64 g/mol
LogP2.37
Rot. Bonds5

About [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate

[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate (PubChem CID 87919292) has the molecular formula C10H10ClNO6 and a molecular weight of 275.64 g/mol. Its IUPAC name is [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate.

Molecular Properties

Compound Name[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate
PubChem CID87919292
Molecular FormulaC10H10ClNO6
Molecular Weight275.64 g/mol
Exact Mass275.02
IUPAC Name[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate
SMILESCOC(OC)(OC(=O)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO6/c1-16-10(17-2,18-9(11)13)7-5-3-4-6-8(7)12(14)15/h3-6H,1-2H3
InChIKeyPQBZSAVNDQMMTB-UHFFFAOYSA-N
XLogP2.37
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.64
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
[1-chloro-1-(2-nitrophenyl)ethyl] formate
CID 54069699
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
CID 117048935

Frequently Asked Questions

What is the IUPAC name of [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate?
The IUPAC name of [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate (CID 87919292) is [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate.
What is the SMILES notation for [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate?
The canonical SMILES for [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate is COC(OC)(OC(=O)Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate?
The InChIKey is PQBZSAVNDQMMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO6/c1-16-10(17-2,18-9(11)13)7-5-3-4-6-8(7)12(14)15/h3-6H,1-2H3.
What are the key properties of [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate?
[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate has a molecular weight of 275.64 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethoxy-(2-nitrophenyl)methyl] carbonochloridate is sourced from PubChem (CID 87919292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).