3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

C18H11NO5 — CID 6010921

IUPAC3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H11NO5/c20-16(9-8-12-4-3-6-14(10-12)19(22)23)15-11-13-5-1-2-7-17(13)24-18(15)21/h1-11H/b9-8+
InChIKeyDSFXIONAUCAVFJ-CMDGGOBGSA-N
MW321.29 g/mol
LogP3.60
Rot. Bonds4

About 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one (PubChem CID 6010921) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
PubChem CID6010921
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H11NO5/c20-16(9-8-12-4-3-6-14(10-12)19(22)23)15-11-13-5-1-2-7-17(13)24-18(15)21/h1-11H/b9-8+
InChIKeyDSFXIONAUCAVFJ-CMDGGOBGSA-N
XLogP3.60
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
CID 3893635
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7945917
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496423
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 54689753

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one (CID 6010921) is 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is DSFXIONAUCAVFJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H11NO5/c20-16(9-8-12-4-3-6-14(10-12)19(22)23)15-11-13-5-1-2-7-17(13)24-18(15)21/h1-11H/b9-8+.
What are the key properties of 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 321.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 6010921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).