[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

C15H19ClN2O7 — CID 3438034

IUPAC[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCOCCN(CCOC)C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19ClN2O7/c1-23-7-5-17(6-8-24-2)14(19)10-25-15(20)11-3-4-12(16)13(9-11)18(21)22/h3-4,9H,5-8,10H2,1-2H3
InChIKeyFPWUUIDRHZTKJJ-UHFFFAOYSA-N
MW374.78 g/mol
LogP1.53
Rot. Bonds10

About [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 3438034) 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] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID3438034
Molecular FormulaC15H19ClN2O7
Molecular Weight374.78 g/mol
Exact Mass374.09
IUPAC Name[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCOCCN(CCOC)C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19ClN2O7/c1-23-7-5-17(6-8-24-2)14(19)10-25-15(20)11-3-4-12(16)13(9-11)18(21)22/h3-4,9H,5-8,10H2,1-2H3
InChIKeyFPWUUIDRHZTKJJ-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

2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 94347356
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015581

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 3438034) is [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is COCCN(CCOC)C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is FPWUUIDRHZTKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O7/c1-23-7-5-17(6-8-24-2)14(19)10-25-15(20)11-3-4-12(16)13(9-11)18(21)22/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-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] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 3438034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).