N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C19H16Cl2N2O3 — CID 139006513

IUPACN-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCC1Oc2c(cccc2C(=O)NC2(c3c(Cl)cccc3Cl)CC2)NC1=O
InChIInChI=1S/C19H16Cl2N2O3/c1-10-17(24)22-14-7-2-4-11(16(14)26-10)18(25)23-19(8-9-19)15-12(20)5-3-6-13(15)21/h2-7,10H,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyKNJKYLLYRLXEEP-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.13
Rot. Bonds3

About N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide

N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 139006513) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID139006513
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC NameN-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCC1Oc2c(cccc2C(=O)NC2(c3c(Cl)cccc3Cl)CC2)NC1=O
InChIInChI=1S/C19H16Cl2N2O3/c1-10-17(24)22-14-7-2-4-11(16(14)26-10)18(25)23-19(8-9-19)15-12(20)5-3-6-13(15)21/h2-7,10H,8-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyKNJKYLLYRLXEEP-UHFFFAOYSA-N
XLogP4.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 139006513) is N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is CC1Oc2c(cccc2C(=O)NC2(c3c(Cl)cccc3Cl)CC2)NC1=O.
What is the InChIKey of N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is KNJKYLLYRLXEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-10-17(24)22-14-7-2-4-11(16(14)26-10)18(25)23-19(8-9-19)15-12(20)5-3-6-13(15)21/h2-7,10H,8-9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 391.25 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichlorophenyl)cyclopropyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 139006513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).