(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

C16H13NO3 — CID 12710024

IUPAC(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C16H13NO3/c1-12(16(18)13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)17(19)20/h2-11H,1H3/b12-11+
InChIKeyWDWQSXNPJYMLOJ-VAWYXSNFSA-N
MW267.28 g/mol
LogP3.88
Rot. Bonds4

About (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 12710024) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID12710024
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C16H13NO3/c1-12(16(18)13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)17(19)20/h2-11H,1H3/b12-11+
InChIKeyWDWQSXNPJYMLOJ-VAWYXSNFSA-N
XLogP3.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292132
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one (CID 12710024) is (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one is C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is WDWQSXNPJYMLOJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H13NO3/c1-12(16(18)13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)17(19)20/h2-11H,1H3/b12-11+.
What are the key properties of (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 12710024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).