2-(butylamino)-6-chloro-3,1-benzoxazin-4-one

C12H13ClN2O2 — CID 42695236

IUPAC2-(butylamino)-6-chloro-3,1-benzoxazin-4-one
SMILESCCCCNc1nc2ccc(Cl)cc2c(=O)o1
InChIInChI=1S/C12H13ClN2O2/c1-2-3-6-14-12-15-10-5-4-8(13)7-9(10)11(16)17-12/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyBPZMLLWAHJEZPG-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.05
Rot. Bonds4

About 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one

2-(butylamino)-6-chloro-3,1-benzoxazin-4-one (PubChem CID 42695236) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(butylamino)-6-chloro-3,1-benzoxazin-4-one
PubChem CID42695236
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(butylamino)-6-chloro-3,1-benzoxazin-4-one
SMILESCCCCNc1nc2ccc(Cl)cc2c(=O)o1
InChIInChI=1S/C12H13ClN2O2/c1-2-3-6-14-12-15-10-5-4-8(13)7-9(10)11(16)17-12/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyBPZMLLWAHJEZPG-UHFFFAOYSA-N
XLogP3.05
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-6-fluoro-3,1-benzoxazin-4-one
CID 102236312
2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one
CID 102236311
2-(pentylamino)-3,1-benzoxazin-4-one
CID 72702661
2-(propylamino)-3,1-benzoxazin-4-one
CID 10397988
2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
CID 10222144
6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
CID 18432334
2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one
CID 7301688
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
CID 66736934
N'-(6-chloro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 83835155
7-chloro-2-undecyl-3,1-benzoxazin-4-one
CID 606775
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one?
The IUPAC name of 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one (CID 42695236) is 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one is CCCCNc1nc2ccc(Cl)cc2c(=O)o1.
What is the InChIKey of 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one?
The InChIKey is BPZMLLWAHJEZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-3-6-14-12-15-10-5-4-8(13)7-9(10)11(16)17-12/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one?
2-(butylamino)-6-chloro-3,1-benzoxazin-4-one has a molecular weight of 252.70 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-6-chloro-3,1-benzoxazin-4-one is sourced from PubChem (CID 42695236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).