3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine

C11H14N2O2 — CID 10242083

IUPAC3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC1CCc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C11H14N2O2/c1-8-2-3-9-4-5-11(13(14)15)6-10(9)7-12-8/h4-6,8,12H,2-3,7H2,1H3
InChIKeyFNPZKWVTUZEMQP-UHFFFAOYSA-N
MW206.25 g/mol
LogP2.02
Rot. Bonds1

About 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine

3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 10242083) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID10242083
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC1CCc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C11H14N2O2/c1-8-2-3-9-4-5-11(13(14)15)6-10(9)7-12-8/h4-6,8,12H,2-3,7H2,1H3
InChIKeyFNPZKWVTUZEMQP-UHFFFAOYSA-N
XLogP2.02
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 129394828
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CID 66694887
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
CID 69140709
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
N,N-dimethyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 54164704
6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 86114706
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574
(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 68912616
(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 132599419

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 10242083) is 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine is CC1CCc2ccc([N+](=O)[O-])cc2CN1.
What is the InChIKey of 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is FNPZKWVTUZEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-8-2-3-9-4-5-11(13(14)15)6-10(9)7-12-8/h4-6,8,12H,2-3,7H2,1H3.
What are the key properties of 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 206.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 10242083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).