3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine

C11H12N2O2 — CID 102287114

IUPAC3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine
SMILESCC1=CCc2cc([N+](=O)[O-])ccc2NC1
InChIInChI=1S/C11H12N2O2/c1-8-2-3-9-6-10(13(14)15)4-5-11(9)12-7-8/h2,4-6,12H,3,7H2,1H3
InChIKeyULBFQURGLWACSS-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.51
Rot. Bonds1

About 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine

3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine (PubChem CID 102287114) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine
PubChem CID102287114
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine
SMILESCC1=CCc2cc([N+](=O)[O-])ccc2NC1
InChIInChI=1S/C11H12N2O2/c1-8-2-3-9-6-10(13(14)15)4-5-11(9)12-7-8/h2,4-6,12H,3,7H2,1H3
InChIKeyULBFQURGLWACSS-UHFFFAOYSA-N
XLogP2.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine?
The IUPAC name of 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine (CID 102287114) is 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine.
What is the SMILES notation for 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine?
The canonical SMILES for 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine is CC1=CCc2cc([N+](=O)[O-])ccc2NC1.
What is the InChIKey of 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine?
The InChIKey is ULBFQURGLWACSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-8-2-3-9-6-10(13(14)15)4-5-11(9)12-7-8/h2,4-6,12H,3,7H2,1H3.
What are the key properties of 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine?
3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine has a molecular weight of 204.23 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine is sourced from PubChem (CID 102287114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).