[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

C15H19ClN2O7 — CID 2454126

IUPAC[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCOCCN(CCOC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN2O7/c1-23-7-5-17(6-8-24-2)14(19)10-25-15(20)12-9-11(18(21)22)3-4-13(12)16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyPYOPBJRYVSPXMM-UHFFFAOYSA-N
MW374.78 g/mol
LogP1.53
Rot. Bonds10

About [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2454126) has the molecular formula C15H19ClN2O7 and a molecular weight of 374.78 g/mol. Its IUPAC name is [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2454126
Molecular FormulaC15H19ClN2O7
Molecular Weight374.78 g/mol
Exact Mass374.09
IUPAC Name[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCOCCN(CCOC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN2O7/c1-23-7-5-17(6-8-24-2)14(19)10-25-15(20)12-9-11(18(21)22)3-4-13(12)16/h3-4,9H,5-8,10H2,1-2H3
InChIKeyPYOPBJRYVSPXMM-UHFFFAOYSA-N
XLogP1.53
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Methyl 2-chloro-5-nitrobenzoate
CID 22754
(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
CID 2356259
[2-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 4126138
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 4429110

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2454126) is [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is COCCN(CCOC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is PYOPBJRYVSPXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O7/c1-23-7-5-17(6-8-24-2)14(19)10-25-15(20)12-9-11(18(21)22)3-4-13(12)16/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 374.78 g/mol, XLogP of 1.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2454126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).