4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine

C10H9ClN2O3 — CID 59443043

IUPAC4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine
SMILESCC1(C)N=C(Cl)c2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C10H9ClN2O3/c1-10(2)12-9(11)7-4-3-6(13(14)15)5-8(7)16-10/h3-5H,1-2H3
InChIKeySFRHFCQPMFQCNR-UHFFFAOYSA-N
MW240.65 g/mol
LogP2.71
Rot. Bonds1

About 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine

4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine (PubChem CID 59443043) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine
PubChem CID59443043
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine
SMILESCC1(C)N=C(Cl)c2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C10H9ClN2O3/c1-10(2)12-9(11)7-4-3-6(13(14)15)5-8(7)16-10/h3-5H,1-2H3
InChIKeySFRHFCQPMFQCNR-UHFFFAOYSA-N
XLogP2.71
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 52.71
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine?
The IUPAC name of 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine (CID 59443043) is 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine?
The canonical SMILES for 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine is CC1(C)N=C(Cl)c2ccc([N+](=O)[O-])cc2O1.
What is the InChIKey of 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine?
The InChIKey is SFRHFCQPMFQCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-10(2)12-9(11)7-4-3-6(13(14)15)5-8(7)16-10/h3-5H,1-2H3.
What are the key properties of 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine?
4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine has a molecular weight of 240.65 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine is sourced from PubChem (CID 59443043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).