phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate

C16H13NO5 — CID 15524888

IUPACphenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO5/c1-11(16(19)22-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)17(20)21/h2-10,15,18H,1H2
InChIKeyZZFAEAZSGRQFLZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.79
Rot. Bonds5

About phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate

phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate (PubChem CID 15524888) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namephenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
PubChem CID15524888
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Namephenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO5/c1-11(16(19)22-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)17(20)21/h2-10,15,18H,1H2
InChIKeyZZFAEAZSGRQFLZ-UHFFFAOYSA-N
XLogP2.79
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 102523169
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
diphenyl 2-[hydroxy-(2-nitrophenyl)methyl]-4-methylidenepentanedioate
CID 15524894
phenyl 2-(2-nitrophenyl)-2-phenylacetate
CID 23292464
[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
CID 101133166
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
CID 87543788
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
CID 102225566

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate (CID 15524888) is phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)Oc1ccccc1)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is ZZFAEAZSGRQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-11(16(19)22-12-7-3-2-4-8-12)15(18)13-9-5-6-10-14(13)17(20)21/h2-10,15,18H,1H2.
What are the key properties of phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 299.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 15524888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).