2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal

C15H10ClN3O2 — CID 4132007

IUPAC2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal
SMILESO=CC(=CNc1ccccn1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C15H10ClN3O2/c16-11-4-5-13-12(7-11)19-15(21-13)10(9-20)8-18-14-3-1-2-6-17-14/h1-9H,(H,17,18)
InChIKeyOEVJPMIWESOQHV-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.53
Rot. Bonds4

About 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal

2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal (PubChem CID 4132007) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal
PubChem CID4132007
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal
SMILESO=CC(=CNc1ccccn1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C15H10ClN3O2/c16-11-4-5-13-12(7-11)19-15(21-13)10(9-20)8-18-14-3-1-2-6-17-14/h1-9H,(H,17,18)
InChIKeyOEVJPMIWESOQHV-UHFFFAOYSA-N
XLogP3.53
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
CID 98430662
3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 3625938
3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 5243016
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
CID 4136963
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 5182519
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal
CID 51588444
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
CID 18528496
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497
4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 4186655

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal?
The IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal (CID 4132007) is 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal.
What is the SMILES notation for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal?
The canonical SMILES for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal is O=CC(=CNc1ccccn1)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal?
The InChIKey is OEVJPMIWESOQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-11-4-5-13-12(7-11)19-15(21-13)10(9-20)8-18-14-3-1-2-6-17-14/h1-9H,(H,17,18).
What are the key properties of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal?
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal has a molecular weight of 299.72 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal is sourced from PubChem (CID 4132007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).