6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine

C8H7ClN2O3 — CID 68742525

IUPAC6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1OCCN2
InChIInChI=1S/C8H7ClN2O3/c9-5-3-6-8(14-2-1-10-6)7(4-5)11(12)13/h3-4,10H,1-2H2
InChIKeyVMOMEZPYOGPRPF-UHFFFAOYSA-N
MW214.61 g/mol
LogP2.05
Rot. Bonds1

About 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine

6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 68742525) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID68742525
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1OCCN2
InChIInChI=1S/C8H7ClN2O3/c9-5-3-6-8(14-2-1-10-6)7(4-5)11(12)13/h3-4,10H,1-2H2
InChIKeyVMOMEZPYOGPRPF-UHFFFAOYSA-N
XLogP2.05
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 52.05
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

8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 46907963
6-chloro-8-nitro-2,3-dihydrochromen-4-one
CID 130038992
(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
CID 11701494
4-chloro-2,6-dinitrophenolate
CID 36690453
7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 129284369
(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride
CID 176973113
3-chloro-1-nitrodibenzo-p-dioxin
CID 840340
5-chloro-6-nitro-2,3-dihydro-1H-indole
CID 126455496
6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817464
(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 15341393
7-chloro-8-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocin-10-amine
CID 15013613
2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde
CID 3538847

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine (CID 68742525) is 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine is O=[N+]([O-])c1cc(Cl)cc2c1OCCN2.
What is the InChIKey of 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is VMOMEZPYOGPRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c9-5-3-6-8(14-2-1-10-6)7(4-5)11(12)13/h3-4,10H,1-2H2.
What are the key properties of 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine?
6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 214.61 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 68742525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).