5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde

C16H13N3O4 — CID 174413485

IUPAC5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1cccc2c1C(C=O)OC(Nc1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C16H13N3O4/c1-10-3-2-4-13-15(10)14(9-20)23-16(18-13)17-11-5-7-12(8-6-11)19(21)22/h2-9,14H,1H3,(H,17,18)
InChIKeyBGSPLMWZDXPEAP-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.27
Rot. Bonds3

About 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde

5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174413485) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174413485
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1cccc2c1C(C=O)OC(Nc1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C16H13N3O4/c1-10-3-2-4-13-15(10)14(9-20)23-16(18-13)17-11-5-7-12(8-6-11)19(21)22/h2-9,14H,1H3,(H,17,18)
InChIKeyBGSPLMWZDXPEAP-UHFFFAOYSA-N
XLogP3.27
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde (CID 174413485) is 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde is Cc1cccc2c1C(C=O)OC(Nc1ccc([N+](=O)[O-])cc1)=N2.
What is the InChIKey of 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is BGSPLMWZDXPEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-3-2-4-13-15(10)14(9-20)23-16(18-13)17-11-5-7-12(8-6-11)19(21)22/h2-9,14H,1H3,(H,17,18).
What are the key properties of 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde?
5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 311.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-nitroanilino)-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174413485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).