3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

C15H22N2O4 — CID 67264674

IUPAC3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESCOCCNC1CCc2cc(OC)c([N+](=O)[O-])cc2CC1
InChIInChI=1S/C15H22N2O4/c1-20-8-7-16-13-5-3-11-9-14(17(18)19)15(21-2)10-12(11)4-6-13/h9-10,13,16H,3-8H2,1-2H3
InChIKeyHJSBANQLIXIJSY-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.09
Rot. Bonds6

About 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (PubChem CID 67264674) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.

Molecular Properties

Compound Name3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
PubChem CID67264674
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESCOCCNC1CCc2cc(OC)c([N+](=O)[O-])cc2CC1
InChIInChI=1S/C15H22N2O4/c1-20-8-7-16-13-5-3-11-9-14(17(18)19)15(21-2)10-12(11)4-6-13/h9-10,13,16H,3-8H2,1-2H3
InChIKeyHJSBANQLIXIJSY-UHFFFAOYSA-N
XLogP2.09
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
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N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
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4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649
N-[(4-cyclopentyloxy-3-nitrophenyl)methyl]-2-methoxyethanamine
CID 63058395
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole
CID 177239539

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The IUPAC name of 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (CID 67264674) is 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.
What is the SMILES notation for 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The canonical SMILES for 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is COCCNC1CCc2cc(OC)c([N+](=O)[O-])cc2CC1.
What is the InChIKey of 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The InChIKey is HJSBANQLIXIJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-8-7-16-13-5-3-11-9-14(17(18)19)15(21-2)10-12(11)4-6-13/h9-10,13,16H,3-8H2,1-2H3.
What are the key properties of 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine has a molecular weight of 294.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is sourced from PubChem (CID 67264674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).