3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile

C14H11N3O — CID 116837632

IUPAC3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)NC(c1cccnc1)CO2
InChIInChI=1S/C14H11N3O/c15-7-10-3-4-14-12(6-10)17-13(9-18-14)11-2-1-5-16-8-11/h1-6,8,13,17H,9H2
InChIKeyBNFUBHJMQFRIJM-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.50
Rot. Bonds1

About 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile

3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile (PubChem CID 116837632) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
PubChem CID116837632
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)NC(c1cccnc1)CO2
InChIInChI=1S/C14H11N3O/c15-7-10-3-4-14-12(6-10)17-13(9-18-14)11-2-1-5-16-8-11/h1-6,8,13,17H,9H2
InChIKeyBNFUBHJMQFRIJM-UHFFFAOYSA-N
XLogP2.50
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile (CID 116837632) is 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile is N#Cc1ccc2c(c1)NC(c1cccnc1)CO2.
What is the InChIKey of 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The InChIKey is BNFUBHJMQFRIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c15-7-10-3-4-14-12(6-10)17-13(9-18-14)11-2-1-5-16-8-11/h1-6,8,13,17H,9H2.
What are the key properties of 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile has a molecular weight of 237.26 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 116837632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).