3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

C25H30N4O3 — CID 69406570

IUPAC3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCC1=NN(C2CCCCCCCCC2)C(=O)N(c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C25H30N4O3/c1-19-23-13-9-10-14-24(23)27(20-15-17-22(18-16-20)29(31)32)25(30)28(26-19)21-11-7-5-3-2-4-6-8-12-21/h9-10,13-18,21H,2-8,11-12H2,1H3
InChIKeyMAXMBWRMAZPOHZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.79
Rot. Bonds3

About 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (PubChem CID 69406570) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
PubChem CID69406570
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCC1=NN(C2CCCCCCCCC2)C(=O)N(c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C25H30N4O3/c1-19-23-13-9-10-14-24(23)27(20-15-17-22(18-16-20)29(31)32)25(30)28(26-19)21-11-7-5-3-2-4-6-8-12-21/h9-10,13-18,21H,2-8,11-12H2,1H3
InChIKeyMAXMBWRMAZPOHZ-UHFFFAOYSA-N
XLogP6.79
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (CID 69406570) is 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is CC1=NN(C2CCCCCCCCC2)C(=O)N(c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The InChIKey is MAXMBWRMAZPOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-19-23-13-9-10-14-24(23)27(20-15-17-22(18-16-20)29(31)32)25(30)28(26-19)21-11-7-5-3-2-4-6-8-12-21/h9-10,13-18,21H,2-8,11-12H2,1H3.
What are the key properties of 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one has a molecular weight of 434.54 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69406570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).