8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

C8H9ClN2O3 — CID 46907963

IUPAC8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc2c1OCCN2
InChIInChI=1S/C8H8N2O3.ClH/c11-10(12)7-3-1-2-6-8(7)13-5-4-9-6;/h1-3,9H,4-5H2;1H
InChIKeyKQQDXFSKAAPAHF-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.82
Rot. Bonds1

About 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride (PubChem CID 46907963) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride.

Molecular Properties

Compound Name8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
PubChem CID46907963
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc2c1OCCN2
InChIInChI=1S/C8H8N2O3.ClH/c11-10(12)7-3-1-2-6-8(7)13-5-4-9-6;/h1-3,9H,4-5H2;1H
InChIKeyKQQDXFSKAAPAHF-UHFFFAOYSA-N
XLogP1.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 68742525
5-nitro-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 71432719
8-bromo-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 177141875
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
7-nitrospiro[2H-1-benzofuran-3,4'-piperidine]
CID 22459352
5-nitro-1,2,3,4-tetrahydroquinazoline
CID 67696977
6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817464
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
(E)-N-methoxy-8-nitro-2,3-dihydrochromen-4-imine
CID 177390082
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
(4R)-5-bromo-8-nitro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 171252428

Frequently Asked Questions

What is the IUPAC name of 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
The IUPAC name of 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride (CID 46907963) is 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride.
What is the SMILES notation for 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
The canonical SMILES for 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride is Cl.O=[N+]([O-])c1cccc2c1OCCN2.
What is the InChIKey of 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
The InChIKey is KQQDXFSKAAPAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3.ClH/c11-10(12)7-3-1-2-6-8(7)13-5-4-9-6;/h1-3,9H,4-5H2;1H.
What are the key properties of 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride?
8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride has a molecular weight of 216.62 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride is sourced from PubChem (CID 46907963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).