6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one

C16H15ClN2O2 — CID 103075331

IUPAC6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(Cl)ccc1NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H15ClN2O2/c1-10-6-12(17)3-4-13(10)18-8-11-2-5-15-14(7-11)19-16(20)9-21-15/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyQSRZGMWFYCNFLI-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.59
Rot. Bonds3

About 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one

6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075331) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075331
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(Cl)ccc1NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H15ClN2O2/c1-10-6-12(17)3-4-13(10)18-8-11-2-5-15-14(7-11)19-16(20)9-21-15/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyQSRZGMWFYCNFLI-UHFFFAOYSA-N
XLogP3.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-[(2-chloro-6-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075654
6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075745
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 115124473
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075331) is 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one is Cc1cc(Cl)ccc1NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QSRZGMWFYCNFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-10-6-12(17)3-4-13(10)18-8-11-2-5-15-14(7-11)19-16(20)9-21-15/h2-7,18H,8-9H2,1H3,(H,19,20).
What are the key properties of 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 302.76 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).