4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C15H13ClN2O3 — CID 67071920

IUPAC4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCC1COc2c(C(=O)O)cccc2N1c1ncccc1Cl
InChIInChI=1S/C15H13ClN2O3/c1-9-8-21-13-10(15(19)20)4-2-6-12(13)18(9)14-11(16)5-3-7-17-14/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyKKWNXMOGMMNABS-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.35
Rot. Bonds2

About 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 67071920) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID67071920
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCC1COc2c(C(=O)O)cccc2N1c1ncccc1Cl
InChIInChI=1S/C15H13ClN2O3/c1-9-8-21-13-10(15(19)20)4-2-6-12(13)18(9)14-11(16)5-3-7-17-14/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyKKWNXMOGMMNABS-UHFFFAOYSA-N
XLogP3.35
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Indole chloropyridinyl-ester derived, 7m
CID 156907350
4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11503118
4-(3-chloropyridin-2-yl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11503628
4-(3-chloropyridin-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11532476
4-(3-chloropyridin-2-yl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11540685
4-(3-chloropyridin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11546824
4-(3-chloropyridin-2-yl)-N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11583759
4-(3-chloropyridin-2-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11604490
4-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11610670
4-(3-chloropyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11633444
4-(3-chloropyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11654967
4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11662737

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 67071920) is 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is CC1COc2c(C(=O)O)cccc2N1c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is KKWNXMOGMMNABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-9-8-21-13-10(15(19)20)4-2-6-12(13)18(9)14-11(16)5-3-7-17-14/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 304.73 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 67071920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).