4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide

C12H15N3O3 — CID 5112542

IUPAC4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
SMILESCc1ccc(C(=O)NN=CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-8(2)7-13-14-12(16)10-5-4-9(3)11(6-10)15(17)18/h4-8H,1-3H3,(H,14,16)
InChIKeyTUTHBPSNDWOGQG-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.27
Rot. Bonds4

About 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide

4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide (PubChem CID 5112542) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
PubChem CID5112542
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
SMILESCc1ccc(C(=O)NN=CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-8(2)7-13-14-12(16)10-5-4-9(3)11(6-10)15(17)18/h4-8H,1-3H3,(H,14,16)
InChIKeyTUTHBPSNDWOGQG-UHFFFAOYSA-N
XLogP2.27
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.27
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-3-nitro-N-(2-phenylpropylideneamino)benzamide
CID 4992435
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6273667
N-[(4-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 3317117
N-[(Z)-(2-bromophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 94847876
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
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
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 40549864
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 98330842
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6009398

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide (CID 5112542) is 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide is Cc1ccc(C(=O)NN=CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide?
The InChIKey is TUTHBPSNDWOGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8(2)7-13-14-12(16)10-5-4-9(3)11(6-10)15(17)18/h4-8H,1-3H3,(H,14,16).
What are the key properties of 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide?
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide has a molecular weight of 249.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide is sourced from PubChem (CID 5112542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).