4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide

C17H17N3O3 — CID 4992435

IUPAC4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
SMILESCc1ccc(C(=O)NN=CC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-12-8-9-15(10-16(12)20(22)23)17(21)19-18-11-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,19,21)
InChIKeyGBIKXVCZIFOQHK-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.42
Rot. Bonds5

About 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide

4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide (PubChem CID 4992435) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
PubChem CID4992435
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
SMILESCc1ccc(C(=O)NN=CC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-12-8-9-15(10-16(12)20(22)23)17(21)19-18-11-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,19,21)
InChIKeyGBIKXVCZIFOQHK-UHFFFAOYSA-N
XLogP3.42
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
4-methyl-N-[(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 4183626
4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide
CID 840697
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6273667
N-[(Z)-(2-bromophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 94847876
4-fluoro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]benzamide
CID 7722367
N-[(4-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 3317117
3-fluoro-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 5391559
4-tert-butyl-N-(2-phenylpropylideneamino)benzamide
CID 4694795
2,4-dimethyl-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 7392408
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 135716656

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide (CID 4992435) is 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide is Cc1ccc(C(=O)NN=CC(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide?
The InChIKey is GBIKXVCZIFOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-8-9-15(10-16(12)20(22)23)17(21)19-18-11-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,19,21).
What are the key properties of 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide?
4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide has a molecular weight of 311.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide is sourced from PubChem (CID 4992435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).