3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

C11H14N2O2 — CID 66694887

IUPAC3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESNC1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C11H14N2O2/c12-10-4-1-8-3-6-11(13(14)15)7-9(8)2-5-10/h3,6-7,10H,1-2,4-5,12H2
InChIKeySAMULBXZLWLWPM-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.80
Rot. Bonds1

About 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (PubChem CID 66694887) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.

Molecular Properties

Compound Name3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
PubChem CID66694887
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESNC1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C11H14N2O2/c12-10-4-1-8-3-6-11(13(14)15)7-9(8)2-5-10/h3,6-7,10H,1-2,4-5,12H2
InChIKeySAMULBXZLWLWPM-UHFFFAOYSA-N
XLogP1.80
TPSA69.16 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 ≤ 51.80
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

7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 86114706
3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
CID 69140709
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
CID 168876708
N,N-dimethyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 54164704
tert-butyl-dimethyl-[(6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy]silane
CID 23377906

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The IUPAC name of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (CID 66694887) is 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.
What is the SMILES notation for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The canonical SMILES for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is NC1CCc2ccc([N+](=O)[O-])cc2CC1.
What is the InChIKey of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The InChIKey is SAMULBXZLWLWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-10-4-1-8-3-6-11(13(14)15)7-9(8)2-5-10/h3,6-7,10H,1-2,4-5,12H2.
What are the key properties of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine has a molecular weight of 206.25 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is sourced from PubChem (CID 66694887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).