(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal

C10H7NO3 — CID 2735197

IUPAC(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
SMILESO=C/C(=C\O)c1nc2ccccc2o1
InChIInChI=1S/C10H7NO3/c12-5-7(6-13)10-11-8-3-1-2-4-9(8)14-10/h1-6,12H/b7-5+
InChIKeyVVZCSOSKVMPQHF-FNORWQNLSA-N
MW189.17 g/mol
LogP1.93
Rot. Bonds2

About (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal

(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal (PubChem CID 2735197) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
PubChem CID2735197
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
SMILESO=C/C(=C\O)c1nc2ccccc2o1
InChIInChI=1S/C10H7NO3/c12-5-7(6-13)10-11-8-3-1-2-4-9(8)14-10/h1-6,12H/b7-5+
InChIKeyVVZCSOSKVMPQHF-FNORWQNLSA-N
XLogP1.93
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal
CID 4569208
N-[3-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 1221509
2-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 6282137
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-bromonaphthalen-1-yl)amino]prop-2-enal
CID 4148446
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
2-[(E)-oct-4-en-4-yl]-1,3-benzoxazole
CID 102043111
(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-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal (CID 2735197) is (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal is O=C/C(=C\O)c1nc2ccccc2o1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal?
The InChIKey is VVZCSOSKVMPQHF-FNORWQNLSA-N. The full InChI is InChI=1S/C10H7NO3/c12-5-7(6-13)10-11-8-3-1-2-4-9(8)14-10/h1-6,12H/b7-5+.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal?
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal has a molecular weight of 189.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal is sourced from PubChem (CID 2735197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).