methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol

C30H42BrN3O13 — CID 165077498

IUPACmethanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol
SMILESCN.COC(=O)CBr.COC(=O)COc1ccccc1.COC(=O)COc1ccccc1.C[N+](=O)[O-].C[N+](=O)[O-].Oc1ccccc1
InChIInChI=1S/2C9H10O3.C6H6O.C3H5BrO2.2CH3NO2.CH5N/c2*1-11-9(10)7-12-8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-6-3(5)2-4;2*1-2(3)4;1-2/h2*2-6H,7H2,1H3;1-5,7H;2H2,1H3;2*1H3;2H2,1H3
InChIKeyUOEAXOYTZMUIMI-UHFFFAOYSA-N
MW732.58 g/mol
LogP3.78
Rot. Bonds7

About methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol

methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol (PubChem CID 165077498) has the molecular formula C30H42BrN3O13 and a molecular weight of 732.58 g/mol. Its IUPAC name is methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol.

Molecular Properties

Compound Namemethanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol
PubChem CID165077498
Molecular FormulaC30H42BrN3O13
Molecular Weight732.58 g/mol
Exact Mass731.19
IUPAC Namemethanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol
SMILESCN.COC(=O)CBr.COC(=O)COc1ccccc1.COC(=O)COc1ccccc1.C[N+](=O)[O-].C[N+](=O)[O-].Oc1ccccc1
InChIInChI=1S/2C9H10O3.C6H6O.C3H5BrO2.2CH3NO2.CH5N/c2*1-11-9(10)7-12-8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-6-3(5)2-4;2*1-2(3)4;1-2/h2*2-6H,7H2,1H3;1-5,7H;2H2,1H3;2*1H3;2H2,1H3
InChIKeyUOEAXOYTZMUIMI-UHFFFAOYSA-N
XLogP3.78
TPSA229.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol 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

methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol
CID 158623302
ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane
CID 160551475
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693
methyl 2-phenoxyethaneperoxoate
CID 57363881
chlorobenzene;methyl 2-bromoacetate
CID 87617640
(2,4-dihydroxyphenyl)-phenylmethanone;ethyl 2-bromoacetate;methyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 158285696
methyl 2-[3-(3-hydroxybenzoyl)phenoxy]acetate
CID 14995071
phenol;2-phenoxy-1-phenylethanone
CID 161484281
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
[2-(methylamino)-2-oxoethyl] 2-phenoxyacetate
CID 7980270
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol?
The IUPAC name of methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol (CID 165077498) is methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol.
What is the SMILES notation for methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol?
The canonical SMILES for methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol is CN.COC(=O)CBr.COC(=O)COc1ccccc1.COC(=O)COc1ccccc1.C[N+](=O)[O-].C[N+](=O)[O-].Oc1ccccc1.
What is the InChIKey of methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol?
The InChIKey is UOEAXOYTZMUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O3.C6H6O.C3H5BrO2.2CH3NO2.CH5N/c2*1-11-9(10)7-12-8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-6-3(5)2-4;2*1-2(3)4;1-2/h2*2-6H,7H2,1H3;1-5,7H;2H2,1H3;2*1H3;2H2,1H3.
What are the key properties of methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol?
methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol has a molecular weight of 732.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl 2-bromoacetate;bis(methyl 2-phenoxyacetate);nitromethane;phenol is sourced from PubChem (CID 165077498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).