2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile

C14H11ClN3O2- — CID 163904822

IUPAC2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile
SMILESCc1c(CC#N)ccnc1-c1cc(Cl)cc(N([O-])O)c1
InChIInChI=1S/C14H11ClN3O2/c1-9-10(2-4-16)3-5-17-14(9)11-6-12(15)8-13(7-11)18(19)20/h3,5-8,19H,2H2,1H3/q-1
InChIKeyVMRPNYTXPXSQNO-UHFFFAOYSA-N
MW288.71 g/mol
LogP3.47
Rot. Bonds3

About 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile

2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile (PubChem CID 163904822) has the molecular formula C14H11ClN3O2- and a molecular weight of 288.71 g/mol. Its IUPAC name is 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile
PubChem CID163904822
Molecular FormulaC14H11ClN3O2-
Molecular Weight288.71 g/mol
Exact Mass288.05
IUPAC Name2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile
SMILESCc1c(CC#N)ccnc1-c1cc(Cl)cc(N([O-])O)c1
InChIInChI=1S/C14H11ClN3O2/c1-9-10(2-4-16)3-5-17-14(9)11-6-12(15)8-13(7-11)18(19)20/h3,5-8,19H,2H2,1H3/q-1
InChIKeyVMRPNYTXPXSQNO-UHFFFAOYSA-N
XLogP3.47
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis(3,5-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094384
2-[2,3-bis(2,3,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134637207
2-[2-chloro-6-(3,5-dichlorophenyl)-3-pyridinyl]acetonitrile
CID 119014344
2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile
CID 118993108
2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134624002
2-(2-ethyl-3-methyl-4-pyridinyl)acetonitrile
CID 84764251
2-(7-chloroquinolin-4-yl)acetonitrile
CID 63203863
2-(3-methoxy-2-phenyl-4-pyridinyl)acetonitrile
CID 133095599
2-[2-fluoro-3-(2,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 133093930
2-(2-chloro-3-phenyl-4-pyridinyl)acetonitrile
CID 119012419
2-(6-chloroquinolin-4-yl)acetonitrile
CID 84777023
2-[2,6-bis(2,4,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134618255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile (CID 163904822) is 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile is Cc1c(CC#N)ccnc1-c1cc(Cl)cc(N([O-])O)c1.
What is the InChIKey of 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile?
The InChIKey is VMRPNYTXPXSQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN3O2/c1-9-10(2-4-16)3-5-17-14(9)11-6-12(15)8-13(7-11)18(19)20/h3,5-8,19H,2H2,1H3/q-1.
What are the key properties of 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile?
2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile has a molecular weight of 288.71 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-5-[hydroxy(oxido)amino]phenyl]-3-methyl-4-pyridinyl]acetonitrile is sourced from PubChem (CID 163904822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).