[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C16H18N4O5 — CID 9111333

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)CCCCC1
InChIInChI=1S/C16H18N4O5/c17-10-16(6-2-1-3-7-16)19-14(21)9-25-15(22)12-8-11(20(23)24)4-5-13(12)18/h4-5,8H,1-3,6-7,9,18H2,(H,19,21)
InChIKeyHCLZZBHIDVWNDI-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.68
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 9111333) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID9111333
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESN#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)CCCCC1
InChIInChI=1S/C16H18N4O5/c17-10-16(6-2-1-3-7-16)19-14(21)9-25-15(22)12-8-11(20(23)24)4-5-13(12)18/h4-5,8H,1-3,6-7,9,18H2,(H,19,21)
InChIKeyHCLZZBHIDVWNDI-UHFFFAOYSA-N
XLogP1.68
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321198
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620571
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7782008
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 43040015
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784589
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 9111333) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is HCLZZBHIDVWNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c17-10-16(6-2-1-3-7-16)19-14(21)9-25-15(22)12-8-11(20(23)24)4-5-13(12)18/h4-5,8H,1-3,6-7,9,18H2,(H,19,21).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 346.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 9111333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).