methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C14H18ClNO4 — CID 171788140

IUPACmethyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1c(OC)c(Cl)cc2c1OCCN2C(C)C
InChIInChI=1S/C14H18ClNO4/c1-8(2)16-5-6-20-13-10(16)7-9(15)12(18-3)11(13)14(17)19-4/h7-8H,5-6H2,1-4H3
InChIKeySRKGZQWCWQRWBR-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.74
Rot. Bonds3

About methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 171788140) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID171788140
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1c(OC)c(Cl)cc2c1OCCN2C(C)C
InChIInChI=1S/C14H18ClNO4/c1-8(2)16-5-6-20-13-10(16)7-9(15)12(18-3)11(13)14(17)19-4/h7-8H,5-6H2,1-4H3
InChIKeySRKGZQWCWQRWBR-UHFFFAOYSA-N
XLogP2.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 171788018
8-bromo-6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 177336657
methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate
CID 177336602
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 171788100
methyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 10681590
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 84704627
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 19871131
methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate
CID 171787922
6-bromo-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 139390080
(3,5-dichloro-4-methoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11702809
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3,5-dichloro-4-methoxybenzoate
CID 9126378

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 171788140) is methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is COC(=O)c1c(OC)c(Cl)cc2c1OCCN2C(C)C.
What is the InChIKey of methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is SRKGZQWCWQRWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8(2)16-5-6-20-13-10(16)7-9(15)12(18-3)11(13)14(17)19-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 299.75 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 171788140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).