(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile

C15H9ClN4O — CID 5411417

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(Cl)cn1)c1nc2ccccc2o1
InChIInChI=1S/C15H9ClN4O/c16-11-5-6-14(19-9-11)18-8-10(7-17)15-20-12-3-1-2-4-13(12)21-15/h1-6,8-9H,(H,18,19)/b10-8+
InChIKeyLCKJEVRSNRHJCM-CSKARUKUSA-N
MW296.72 g/mol
LogP3.85
Rot. Bonds3

About (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile (PubChem CID 5411417) has the molecular formula C15H9ClN4O and a molecular weight of 296.72 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile
PubChem CID5411417
Molecular FormulaC15H9ClN4O
Molecular Weight296.72 g/mol
Exact Mass296.05
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(Cl)cn1)c1nc2ccccc2o1
InChIInChI=1S/C15H9ClN4O/c16-11-5-6-14(19-9-11)18-8-10(7-17)15-20-12-3-1-2-4-13(12)21-15/h1-6,8-9H,(H,18,19)/b10-8+
InChIKeyLCKJEVRSNRHJCM-CSKARUKUSA-N
XLogP3.85
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal
CID 836439
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175
(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
CID 936442
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal
CID 4132007
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 3817583
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile (CID 5411417) is (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile is N#C/C(=C\Nc1ccc(Cl)cn1)c1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile?
The InChIKey is LCKJEVRSNRHJCM-CSKARUKUSA-N. The full InChI is InChI=1S/C15H9ClN4O/c16-11-5-6-14(19-9-11)18-8-10(7-17)15-20-12-3-1-2-4-13(12)21-15/h1-6,8-9H,(H,18,19)/b10-8+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile has a molecular weight of 296.72 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile is sourced from PubChem (CID 5411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).