N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide

C19H21N5O6 — CID 87888858

IUPACN-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)/N=C/N(C)C)cc1[N+](=O)[O-].Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3.C8H8N2O3/c1-8-4-5-9(6-10(8)14(16)17)11(15)12-7-13(2)3;1-5-2-3-6(8(9)11)4-7(5)10(12)13/h4-7H,1-3H3;2-4H,1H3,(H2,9,11)/b12-7+;
InChIKeyXKNDEBWPDLRDNU-RRAJOLSVSA-N
MW415.41 g/mol
LogP2.64
Rot. Bonds5

About N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide

N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide (PubChem CID 87888858) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide
PubChem CID87888858
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC NameN-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)/N=C/N(C)C)cc1[N+](=O)[O-].Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3.C8H8N2O3/c1-8-4-5-9(6-10(8)14(16)17)11(15)12-7-13(2)3;1-5-2-3-6(8(9)11)4-7(5)10(12)13/h4-7H,1-3H3;2-4H,1H3,(H2,9,11)/b12-7+;
InChIKeyXKNDEBWPDLRDNU-RRAJOLSVSA-N
XLogP2.64
TPSA162.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethane;4-methyl-3-nitrobenzamide
CID 143806264
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(4-carbamoyl-2-nitrophenyl)boronic acid
CID 131396967
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
4-ethyl-3-nitrobenzamide
CID 57169483
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
4-[(4-methyl-3-nitrophenyl)methylamino]benzamide
CID 43760410
2-azido-1-(4-methyl-3-nitrophenyl)ethanone
CID 98883094
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide?
The IUPAC name of N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide (CID 87888858) is N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)/N=C/N(C)C)cc1[N+](=O)[O-].Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide?
The InChIKey is XKNDEBWPDLRDNU-RRAJOLSVSA-N. The full InChI is InChI=1S/C11H13N3O3.C8H8N2O3/c1-8-4-5-9(6-10(8)14(16)17)11(15)12-7-13(2)3;1-5-2-3-6(8(9)11)4-7(5)10(12)13/h4-7H,1-3H3;2-4H,1H3,(H2,9,11)/b12-7+;.
What are the key properties of N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide?
N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide has a molecular weight of 415.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-4-methyl-3-nitrobenzamide;4-methyl-3-nitrobenzamide is sourced from PubChem (CID 87888858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).