[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C16H18N2O7 — CID 18193939

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)NC1CCCCC1
InChIInChI=1S/C16H18N2O7/c19-15(17-10-4-2-1-3-5-10)8-23-16(20)11-6-13-14(25-9-24-13)7-12(11)18(21)22/h6-7,10H,1-5,8-9H2,(H,17,19)
InChIKeyAYYCYNFTNIXUQD-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.93
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18193939) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18193939
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)NC1CCCCC1
InChIInChI=1S/C16H18N2O7/c19-15(17-10-4-2-1-3-5-10)8-23-16(20)11-6-13-14(25-9-24-13)7-12(11)18(21)22/h6-7,10H,1-5,8-9H2,(H,17,19)
InChIKeyAYYCYNFTNIXUQD-UHFFFAOYSA-N
XLogP1.93
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
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'}

Analyze [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193989
[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 98284682
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193907
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367922
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18193939) is [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is AYYCYNFTNIXUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c19-15(17-10-4-2-1-3-5-10)8-23-16(20)11-6-13-14(25-9-24-13)7-12(11)18(21)22/h6-7,10H,1-5,8-9H2,(H,17,19).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18193939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).