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

C12H11ClN2O2 — CID 131866147

IUPAC2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)C=C(C=O)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H11ClN2O2/c1-15(2)6-8(7-16)12-14-10-5-9(13)3-4-11(10)17-12/h3-7H,1-2H3
InChIKeyWDTCSWUVOFTPOK-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.58
Rot. Bonds3

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

2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal (PubChem CID 131866147) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
PubChem CID131866147
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)C=C(C=O)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H11ClN2O2/c1-15(2)6-8(7-16)12-14-10-5-9(13)3-4-11(10)17-12/h3-7H,1-2H3
InChIKeyWDTCSWUVOFTPOK-UHFFFAOYSA-N
XLogP2.58
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 5243016
potassium 5-chloro-1,3-benzoxazole-2-carboxylate
CID 156621025
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
CID 98430662
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-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal
CID 51588444
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-(4-chloro-2-nitroanilino)prop-2-enal
CID 4136963
3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 3625938
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
CID 119089889
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
CID 18528496

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal?
The IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal (CID 131866147) is 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal?
The canonical SMILES for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal is CN(C)C=C(C=O)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal?
The InChIKey is WDTCSWUVOFTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-15(2)6-8(7-16)12-14-10-5-9(13)3-4-11(10)17-12/h3-7H,1-2H3.
What are the key properties of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal?
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal has a molecular weight of 250.69 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 131866147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).