(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one

C13H14N2O3 — CID 3033794

IUPAC(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
SMILESCN(C)/C=C1\CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H14N2O3/c1-14(2)8-10-4-3-9-5-6-11(15(17)18)7-12(9)13(10)16/h5-8H,3-4H2,1-2H3/b10-8+
InChIKeyKNKORHOLTZAGFJ-CSKARUKUSA-N
MW246.27 g/mol
LogP2.17
Rot. Bonds2

About (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one

(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one (PubChem CID 3033794) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
PubChem CID3033794
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
SMILESCN(C)/C=C1\CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H14N2O3/c1-14(2)8-10-4-3-9-5-6-11(15(17)18)7-12(9)13(10)16/h5-8H,3-4H2,1-2H3/b10-8+
InChIKeyKNKORHOLTZAGFJ-CSKARUKUSA-N
XLogP2.17
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.17
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

(2Z)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3004938
3-(dimethylaminomethylidene)-6-nitro-1-propanoyl-2H-quinolin-4-one
CID 54552519
3-nitro-9,10-dihydrophenanthrene
CID 614448
(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 6372849
(6E)-6-(dimethylaminomethylidene)-3-methoxy-7,8-dihydroisoquinolin-5-one
CID 18180245
2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile
CID 57116290
6-(dimethylaminomethylidene)-9-[(4-nitrophenyl)methyl]-7,8-dihydropyrido[2,3-b]azepin-5-one
CID 67663268
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 4263294
1,1-dimethyl-2-(3-nitro-8,9-dihydro-7H-benzo[7]annulen-5-yl)hydrazine
CID 117062478
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 176909761

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one (CID 3033794) is (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one is CN(C)/C=C1\CCc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one?
The InChIKey is KNKORHOLTZAGFJ-CSKARUKUSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14(2)8-10-4-3-9-5-6-11(15(17)18)7-12(9)13(10)16/h5-8H,3-4H2,1-2H3/b10-8+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one?
(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one has a molecular weight of 246.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 3033794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).