3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one

C14H13NO3 — CID 139202972

IUPAC3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one
SMILESC=CCC/C(O)=C/c1nc2ccccc2oc1=O
InChIInChI=1S/C14H13NO3/c1-2-3-6-10(16)9-12-14(17)18-13-8-5-4-7-11(13)15-12/h2,4-5,7-9,16H,1,3,6H2/b10-9-
InChIKeyCBMRBQBRRIBNQA-KTKRTIGZSA-N
MW243.26 g/mol
LogP3.05
Rot. Bonds4

About 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one

3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one (PubChem CID 139202972) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one
PubChem CID139202972
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one
SMILESC=CCC/C(O)=C/c1nc2ccccc2oc1=O
InChIInChI=1S/C14H13NO3/c1-2-3-6-10(16)9-12-14(17)18-13-8-5-4-7-11(13)15-12/h2,4-5,7-9,16H,1,3,6H2/b10-9-
InChIKeyCBMRBQBRRIBNQA-KTKRTIGZSA-N
XLogP3.05
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-1,4-benzoxazin-2-one
CID 135451187
3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one
CID 135408470
3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one
CID 135447246
3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
CID 135408468
3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
CID 135815350
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
N,N-bis(prop-2-enyl)-1,3-benzoxazol-2-amine
CID 44603809
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
3-ethyl-1,4-benzoxazin-2-one
CID 86094198
3-[2-[(2E)-2-hex-5-en-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900382
(Z)-3-(1,3-benzoxazol-2-yl)-2-hydroxyprop-2-enoic acid
CID 135435078
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-pent-4-enoylpiperidine-4-carboxamide
CID 45223847

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one (CID 139202972) is 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one is C=CCC/C(O)=C/c1nc2ccccc2oc1=O.
What is the InChIKey of 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one?
The InChIKey is CBMRBQBRRIBNQA-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-3-6-10(16)9-12-14(17)18-13-8-5-4-7-11(13)15-12/h2,4-5,7-9,16H,1,3,6H2/b10-9-.
What are the key properties of 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one?
3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one has a molecular weight of 243.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 139202972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).