[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

C17H13Cl3N2O5 — CID 27867956

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H13Cl3N2O5/c1-21(8-10-2-4-14(19)15(20)6-10)16(23)9-27-17(24)12-7-11(22(25)26)3-5-13(12)18/h2-7H,8-9H2,1H3
InChIKeyKRIRRAMVUNEJDA-UHFFFAOYSA-N
MW431.66 g/mol
LogP4.37
Rot. Bonds6

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 27867956) has the molecular formula C17H13Cl3N2O5 and a molecular weight of 431.66 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID27867956
Molecular FormulaC17H13Cl3N2O5
Molecular Weight431.66 g/mol
Exact Mass429.99
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H13Cl3N2O5/c1-21(8-10-2-4-14(19)15(20)6-10)16(23)9-27-17(24)12-7-11(22(25)26)3-5-13(12)18/h2-7H,8-9H2,1H3
InChIKeyKRIRRAMVUNEJDA-UHFFFAOYSA-N
XLogP4.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 43010406
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343700
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202842
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 34089285
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 18082243
2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
CID 78801742
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 27867956) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is KRIRRAMVUNEJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O5/c1-21(8-10-2-4-14(19)15(20)6-10)16(23)9-27-17(24)12-7-11(22(25)26)3-5-13(12)18/h2-7H,8-9H2,1H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 431.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 27867956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).