4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one

C14H18ClNO2 — CID 43348370

IUPAC4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCCCCCl)C1=O
InChIInChI=1S/C14H18ClNO2/c1-11-14(17)16(10-6-2-5-9-15)12-7-3-4-8-13(12)18-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyNAMJOAGPDUNDNO-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.21
Rot. Bonds5

About 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one

4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 43348370) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID43348370
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCCCCCl)C1=O
InChIInChI=1S/C14H18ClNO2/c1-11-14(17)16(10-6-2-5-9-15)12-7-3-4-8-13(12)18-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyNAMJOAGPDUNDNO-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
CID 61387973
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
CID 61387974
4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
CID 63657858
2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387986
N-ethyl-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 134063240
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
4-(1,3-dioxoisoindol-2-yl)butyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923619
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one (CID 43348370) is 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CCCCCCl)C1=O.
What is the InChIKey of 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is NAMJOAGPDUNDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-11-14(17)16(10-6-2-5-9-15)12-7-3-4-8-13(12)18-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one?
4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 267.76 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 43348370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).