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

C10H9NO2 — CID 174287841

IUPAC2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C10H9NO2/c1-7-11-9-5-3-2-4-8(9)10(6-12)13-7/h2-6,10H,1H3
InChIKeyNFNUFUZASNQFPP-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.01
Rot. Bonds1

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

2-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174287841) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174287841
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C10H9NO2/c1-7-11-9-5-3-2-4-8(9)10(6-12)13-7/h2-6,10H,1H3
InChIKeyNFNUFUZASNQFPP-UHFFFAOYSA-N
XLogP2.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.01
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 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174287841) is 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde is CC1=Nc2ccccc2C(C=O)O1.
What is the InChIKey of 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is NFNUFUZASNQFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-11-9-5-3-2-4-8(9)10(6-12)13-7/h2-6,10H,1H3.
What are the key properties of 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 175.19 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174287841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).