[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

C17H19ClN2O5 — CID 8512677

IUPAC[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1=CCCCC1
InChIInChI=1S/C17H19ClN2O5/c1-2-19(12-6-4-3-5-7-12)16(21)11-25-17(22)14-9-8-13(20(23)24)10-15(14)18/h6,8-10H,2-5,7,11H2,1H3
InChIKeyQKYUMXMWCDBTCW-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.71
Rot. Bonds6

About [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 8512677) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID8512677
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1=CCCCC1
InChIInChI=1S/C17H19ClN2O5/c1-2-19(12-6-4-3-5-7-12)16(21)11-25-17(22)14-9-8-13(20(23)24)10-15(14)18/h6,8-10H,2-5,7,11H2,1H3
InChIKeyQKYUMXMWCDBTCW-UHFFFAOYSA-N
XLogP3.71
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.71
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-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18193445
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202842
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 18193438
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8521907
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496
2-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014355
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202836
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 8632561
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 8512677) is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1=CCCCC1.
What is the InChIKey of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is QKYUMXMWCDBTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-2-19(12-6-4-3-5-7-12)16(21)11-25-17(22)14-9-8-13(20(23)24)10-15(14)18/h6,8-10H,2-5,7,11H2,1H3.
What are the key properties of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 366.80 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 8512677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).