chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate

C33H30Cl6N2O10 — CID 158413701

IUPACchloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate
SMILESCCl.COc1c(Cl)ccc(Cl)c1C(=O)Cl.COc1c(Cl)ccc(Cl)c1C(=O)OCCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CCO
InChIInChI=1S/C16H13Cl2NO5.C8H5Cl3O2.C8H9NO3.CH3Cl/c1-23-15-12(18)7-6-11(17)14(15)16(20)24-9-8-10-4-2-3-5-13(10)19(21)22;1-13-7-5(10)3-2-4(9)6(7)8(11)12;10-6-5-7-3-1-2-4-8(7)9(11)12;1-2/h2-7H,8-9H2,1H3;2-3H,1H3;1-4,10H,5-6H2;1H3
InChIKeyGZPTXQDVKBZDKI-UHFFFAOYSA-N
MW827.32 g/mol
LogP9.68
Rot. Bonds11

About chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate

chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate (PubChem CID 158413701) has the molecular formula C33H30Cl6N2O10 and a molecular weight of 827.32 g/mol. Its IUPAC name is chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Namechloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate
PubChem CID158413701
Molecular FormulaC33H30Cl6N2O10
Molecular Weight827.32 g/mol
Exact Mass824.00
IUPAC Namechloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate
SMILESCCl.COc1c(Cl)ccc(Cl)c1C(=O)Cl.COc1c(Cl)ccc(Cl)c1C(=O)OCCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CCO
InChIInChI=1S/C16H13Cl2NO5.C8H5Cl3O2.C8H9NO3.CH3Cl/c1-23-15-12(18)7-6-11(17)14(15)16(20)24-9-8-10-4-2-3-5-13(10)19(21)22;1-13-7-5(10)3-2-4(9)6(7)8(11)12;10-6-5-7-3-1-2-4-8(7)9(11)12;1-2/h2-7H,8-9H2,1H3;2-3H,1H3;1-4,10H,5-6H2;1H3
InChIKeyGZPTXQDVKBZDKI-UHFFFAOYSA-N
XLogP9.68
TPSA168.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.32
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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'}

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Related Compounds

(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
2-(2-aminoethoxy)ethyl 3,6-dichloro-2-methoxybenzoate
CID 68783214
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
2-(4-methoxy-3-nitronaphthalen-1-yl)ethanol
CID 21417941
2-[2-(dimethylamino)ethoxy]ethyl 3,6-dichloro-2-methoxybenzoate
CID 166995748
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459

Frequently Asked Questions

What is the IUPAC name of chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate (CID 158413701) is chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate is CCl.COc1c(Cl)ccc(Cl)c1C(=O)Cl.COc1c(Cl)ccc(Cl)c1C(=O)OCCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CCO.
What is the InChIKey of chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate?
The InChIKey is GZPTXQDVKBZDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO5.C8H5Cl3O2.C8H9NO3.CH3Cl/c1-23-15-12(18)7-6-11(17)14(15)16(20)24-9-8-10-4-2-3-5-13(10)19(21)22;1-13-7-5(10)3-2-4(9)6(7)8(11)12;10-6-5-7-3-1-2-4-8(7)9(11)12;1-2/h2-7H,8-9H2,1H3;2-3H,1H3;1-4,10H,5-6H2;1H3.
What are the key properties of chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate?
chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate has a molecular weight of 827.32 g/mol, XLogP of 9.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;3,6-dichloro-2-methoxybenzoyl chloride;2-(2-nitrophenyl)ethanol;2-(2-nitrophenyl)ethyl 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 158413701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).