5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine

C15H21N3O2 — CID 10084788

IUPAC5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)=CCN1CCNc2c(cccc2[N+](=O)[O-])C1C
InChIInChI=1S/C15H21N3O2/c1-11(2)7-9-17-10-8-16-15-13(12(17)3)5-4-6-14(15)18(19)20/h4-7,12,16H,8-10H2,1-3H3
InChIKeyDLNFPXXAELUDNL-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.35
Rot. Bonds3

About 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine

5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 10084788) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID10084788
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)=CCN1CCNc2c(cccc2[N+](=O)[O-])C1C
InChIInChI=1S/C15H21N3O2/c1-11(2)7-9-17-10-8-16-15-13(12(17)3)5-4-6-14(15)18(19)20/h4-7,12,16H,8-10H2,1-3H3
InChIKeyDLNFPXXAELUDNL-UHFFFAOYSA-N
XLogP3.35
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 10084788) is 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is CC(C)=CCN1CCNc2c(cccc2[N+](=O)[O-])C1C.
What is the InChIKey of 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is DLNFPXXAELUDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(2)7-9-17-10-8-16-15-13(12(17)3)5-4-6-14(15)18(19)20/h4-7,12,16H,8-10H2,1-3H3.
What are the key properties of 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 275.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 10084788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).