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

C16H23N3O2 — CID 70224124

IUPAC2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)=CCN1Cc2cccc([N+](=O)[O-])c2NC(C)C1C
InChIInChI=1S/C16H23N3O2/c1-11(2)8-9-18-10-14-6-5-7-15(19(20)21)16(14)17-12(3)13(18)4/h5-8,12-13,17H,9-10H2,1-4H3
InChIKeyDXYVURNILLRCFK-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.57
Rot. Bonds3

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

2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 70224124) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID70224124
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)=CCN1Cc2cccc([N+](=O)[O-])c2NC(C)C1C
InChIInChI=1S/C16H23N3O2/c1-11(2)8-9-18-10-14-6-5-7-15(19(20)21)16(14)17-12(3)13(18)4/h5-8,12-13,17H,9-10H2,1-4H3
InChIKeyDXYVURNILLRCFK-UHFFFAOYSA-N
XLogP3.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.57
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 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 70224124) is 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is CC(C)=CCN1Cc2cccc([N+](=O)[O-])c2NC(C)C1C.
What is the InChIKey of 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is DXYVURNILLRCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)8-9-18-10-14-6-5-7-15(19(20)21)16(14)17-12(3)13(18)4/h5-8,12-13,17H,9-10H2,1-4H3.
What are the key properties of 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 289.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 70224124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).