(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one

C18H15NO4 — CID 60583416

IUPAC(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
SMILESCc1ccc(C)c2c1OC/C(=C\c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C18H15NO4/c1-11-7-8-12(2)18-16(11)17(20)14(10-23-18)9-13-5-3-4-6-15(13)19(21)22/h3-9H,10H2,1-2H3/b14-9+
InChIKeyICRXLBVUOABAGS-NTEUORMPSA-N
MW309.32 g/mol
LogP3.87
Rot. Bonds2

About (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one

(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one (PubChem CID 60583416) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
PubChem CID60583416
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
SMILESCc1ccc(C)c2c1OC/C(=C\c1ccccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C18H15NO4/c1-11-7-8-12(2)18-16(11)17(20)14(10-23-18)9-13-5-3-4-6-15(13)19(21)22/h3-9H,10H2,1-2H3/b14-9+
InChIKeyICRXLBVUOABAGS-NTEUORMPSA-N
XLogP3.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
CID 15618567
(3E)-3-[(1-benzylpyrazol-4-yl)methylidene]-5,8-dimethylchromen-4-one
CID 56799096
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
CID 6214659
(2E)-6-methyl-2-[(2-nitrophenyl)methylidene]furo[3,2-c]pyran-3,4-dione
CID 177418726

Frequently Asked Questions

What is the IUPAC name of (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one (CID 60583416) is (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one is Cc1ccc(C)c2c1OC/C(=C\c1ccccc1[N+](=O)[O-])C2=O.
What is the InChIKey of (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one?
The InChIKey is ICRXLBVUOABAGS-NTEUORMPSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-7-8-12(2)18-16(11)17(20)14(10-23-18)9-13-5-3-4-6-15(13)19(21)22/h3-9H,10H2,1-2H3/b14-9+.
What are the key properties of (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one?
(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one has a molecular weight of 309.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 60583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).