6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride

C11H15ClN2O3 — CID 71432349

IUPAC6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
SMILESCl.NC1CCCc2cccc([N+](=O)[O-])c2C1O
InChIInChI=1S/C11H14N2O3.ClH/c12-8-5-1-3-7-4-2-6-9(13(15)16)10(7)11(8)14;/h2,4,6,8,11,14H,1,3,5,12H2;1H
InChIKeyBVYMVIKQDOHDAQ-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.71
Rot. Bonds1

About 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride

6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride (PubChem CID 71432349) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride.

Molecular Properties

Compound Name6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
PubChem CID71432349
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
SMILESCl.NC1CCCc2cccc([N+](=O)[O-])c2C1O
InChIInChI=1S/C11H14N2O3.ClH/c12-8-5-1-3-7-4-2-6-9(13(15)16)10(7)11(8)14;/h2,4,6,8,11,14H,1,3,5,12H2;1H
InChIKeyBVYMVIKQDOHDAQ-UHFFFAOYSA-N
XLogP1.71
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5R,6R)-6-amino-4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 51600925
(5S,6R)-6-amino-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 51600913
(5R,6S)-6-amino-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 51600967
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130715072
4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 22620551
(8R)-8-amino-5,6,7,8-tetrahydronaphthalen-1-ol
CID 130673743
1,2,6,7,8,8a-hexahydroacenaphthylen-1-amine
CID 10374901
(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine
CID 130642913
8-nitro-3,4-dihydro-2H-thiochromene
CID 130045345
(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate
CID 68516274
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The IUPAC name of 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride (CID 71432349) is 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride.
What is the SMILES notation for 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The canonical SMILES for 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride is Cl.NC1CCCc2cccc([N+](=O)[O-])c2C1O.
What is the InChIKey of 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The InChIKey is BVYMVIKQDOHDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.ClH/c12-8-5-1-3-7-4-2-6-9(13(15)16)10(7)11(8)14;/h2,4,6,8,11,14H,1,3,5,12H2;1H.
What are the key properties of 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride has a molecular weight of 258.70 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride is sourced from PubChem (CID 71432349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).