6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C10H8BrNO2 — CID 174482702

IUPAC6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCC1=Nc2ccc(Br)cc2C(C=O)O1
InChIInChI=1S/C10H8BrNO2/c1-6-12-9-3-2-7(11)4-8(9)10(5-13)14-6/h2-5,10H,1H3
InChIKeyMIPGAQQHNSUSBP-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.77
Rot. Bonds1

About 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde

6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174482702) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174482702
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCC1=Nc2ccc(Br)cc2C(C=O)O1
InChIInChI=1S/C10H8BrNO2/c1-6-12-9-3-2-7(11)4-8(9)10(5-13)14-6/h2-5,10H,1H3
InChIKeyMIPGAQQHNSUSBP-UHFFFAOYSA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174482702) is 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde is CC1=Nc2ccc(Br)cc2C(C=O)O1.
What is the InChIKey of 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is MIPGAQQHNSUSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6-12-9-3-2-7(11)4-8(9)10(5-13)14-6/h2-5,10H,1H3.
What are the key properties of 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 254.08 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174482702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).