[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

C15H16ClN3O5 — CID 94347356

IUPAC[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCCN(C[C@H](C)C#N)C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O5/c1-3-18(8-10(2)7-17)14(20)9-24-15(21)11-4-5-12(16)13(6-11)19(22)23/h4-6,10H,3,8-9H2,1-2H3/t10-/m1/s1
InChIKeyMPOSJFXVRKVRSK-SNVBAGLBSA-N
MW353.76 g/mol
LogP2.41
Rot. Bonds7

About [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 94347356) has the molecular formula C15H16ClN3O5 and a molecular weight of 353.76 g/mol. Its IUPAC name is [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID94347356
Molecular FormulaC15H16ClN3O5
Molecular Weight353.76 g/mol
Exact Mass353.08
IUPAC Name[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCCN(C[C@H](C)C#N)C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O5/c1-3-18(8-10(2)7-17)14(20)9-24-15(21)11-4-5-12(16)13(6-11)19(22)23/h4-6,10H,3,8-9H2,1-2H3/t10-/m1/s1
InChIKeyMPOSJFXVRKVRSK-SNVBAGLBSA-N
XLogP2.41
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 52.41
H-Bond Donors ≤ 50
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-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 94339409
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
CID 62186654
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2650922
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide
CID 62680537
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 94347356) is [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is CCN(C[C@H](C)C#N)C(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is MPOSJFXVRKVRSK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16ClN3O5/c1-3-18(8-10(2)7-17)14(20)9-24-15(21)11-4-5-12(16)13(6-11)19(22)23/h4-6,10H,3,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 353.76 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 94347356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).