[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C15H16ClN3O6 — CID 9416010

IUPAC[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O6/c1-18(7-13(20)17-10-3-4-10)14(21)8-25-15(22)11-5-2-9(16)6-12(11)19(23)24/h2,5-6,10H,3-4,7-8H2,1H3,(H,17,20)
InChIKeyBSVBMZJLRRDBKR-UHFFFAOYSA-N
MW369.76 g/mol
LogP1.14
Rot. Bonds7

About [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 9416010) has the molecular formula C15H16ClN3O6 and a molecular weight of 369.76 g/mol. Its IUPAC name is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID9416010
Molecular FormulaC15H16ClN3O6
Molecular Weight369.76 g/mol
Exact Mass369.07
IUPAC Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O6/c1-18(7-13(20)17-10-3-4-10)14(21)8-25-15(22)11-5-2-9(16)6-12(11)19(23)24/h2,5-6,10H,3-4,7-8H2,1H3,(H,17,20)
InChIKeyBSVBMZJLRRDBKR-UHFFFAOYSA-N
XLogP1.14
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015617
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600738
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851976
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9417725
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
N-cyclopropyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 27015551
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647494
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7697367
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 9416010) is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is CN(CC(=O)NC1CC1)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is BSVBMZJLRRDBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O6/c1-18(7-13(20)17-10-3-4-10)14(21)8-25-15(22)11-5-2-9(16)6-12(11)19(23)24/h2,5-6,10H,3-4,7-8H2,1H3,(H,17,20).
What are the key properties of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 369.76 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 9416010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).