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

C14H11ClN2O3 — CID 67071972

IUPAC4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C14H11ClN2O3/c15-10-4-2-6-16-13(10)17-7-8-20-12-9(14(18)19)3-1-5-11(12)17/h1-6H,7-8H2,(H,18,19)
InChIKeyKZBWDVOMLXVYOV-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.96
Rot. Bonds2

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

4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 67071972) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID67071972
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C14H11ClN2O3/c15-10-4-2-6-16-13(10)17-7-8-20-12-9(14(18)19)3-1-5-11(12)17/h1-6H,7-8H2,(H,18,19)
InChIKeyKZBWDVOMLXVYOV-UHFFFAOYSA-N
XLogP2.96
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.96
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-[6-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11582898
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 67071972) is 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCCN2c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is KZBWDVOMLXVYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-10-4-2-6-16-13(10)17-7-8-20-12-9(14(18)19)3-1-5-11(12)17/h1-6H,7-8H2,(H,18,19).
What are the key properties of 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 290.71 g/mol, XLogP of 2.96, 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)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 67071972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).