butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone

C19H22N2O4 — CID 174903239

IUPACbutanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
SMILESCCCC(N)=O.Cc1cc([N+](=O)[O-])cc(C)c1C(=O)c1ccccc1
InChIInChI=1S/C15H13NO3.C4H9NO/c1-10-8-13(16(18)19)9-11(2)14(10)15(17)12-6-4-3-5-7-12;1-2-3-4(5)6/h3-9H,1-2H3;2-3H2,1H3,(H2,5,6)
InChIKeyWKVZXKGKODZMLA-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.71
Rot. Bonds5

About butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone

butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone (PubChem CID 174903239) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Namebutanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
PubChem CID174903239
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namebutanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
SMILESCCCC(N)=O.Cc1cc([N+](=O)[O-])cc(C)c1C(=O)c1ccccc1
InChIInChI=1S/C15H13NO3.C4H9NO/c1-10-8-13(16(18)19)9-11(2)14(10)15(17)12-6-4-3-5-7-12;1-2-3-4(5)6/h3-9H,1-2H3;2-3H2,1H3,(H2,5,6)
InChIKeyWKVZXKGKODZMLA-UHFFFAOYSA-N
XLogP3.71
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
CID 157499706
nitrobenzene;propanamide
CID 91549320
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
CID 172928678
[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207

Frequently Asked Questions

What is the IUPAC name of butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
The IUPAC name of butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone (CID 174903239) is butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
The canonical SMILES for butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone is CCCC(N)=O.Cc1cc([N+](=O)[O-])cc(C)c1C(=O)c1ccccc1.
What is the InChIKey of butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
The InChIKey is WKVZXKGKODZMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C4H9NO/c1-10-8-13(16(18)19)9-11(2)14(10)15(17)12-6-4-3-5-7-12;1-2-3-4(5)6/h3-9H,1-2H3;2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone has a molecular weight of 342.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174903239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).