4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline

C17H17N3O2 — CID 776470

IUPAC4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline
SMILESCc1ccc(/N=C/C(=C\Nc2ccc(C)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O2/c1-13-3-7-15(8-4-13)18-11-17(20(21)22)12-19-16-9-5-14(2)6-10-16/h3-12,18H,1-2H3/b17-11+,19-12+
InChIKeyVQZWWZDLMZCBJT-UCXDMDGBSA-N
MW295.34 g/mol
LogP4.24
Rot. Bonds5

About 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline

4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline (PubChem CID 776470) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline
PubChem CID776470
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline
SMILESCc1ccc(/N=C/C(=C\Nc2ccc(C)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O2/c1-13-3-7-15(8-4-13)18-11-17(20(21)22)12-19-16-9-5-14(2)6-10-16/h3-12,18H,1-2H3/b17-11+,19-12+
InChIKeyVQZWWZDLMZCBJT-UCXDMDGBSA-N
XLogP4.24
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.24
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

N-[(Z)-2-chloro-3-(4-methylphenyl)iminoprop-1-enyl]-4-methylaniline
CID 14710111
4-methyl-N-[2-[[(Z)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]imino-2-nitroprop-1-enyl]amino]phenyl]benzenesulfonamide
CID 12073591
dilithium;tris(N,N'-bis(4-methylphenyl)methanimidamide)
CID 50933370
[(Z)-2-nitro-3-phenyliminoprop-1-enyl]-phenylazanide
CID 101205522
(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine
CID 11834742
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
1-methyl-4-[(1E,3Z)-4-methylsulfanyl-2-nitrobuta-1,3-dienyl]benzene
CID 101140274
ethane;N-(4-methylphenyl)formamide
CID 142066401
2-(4-methylphenyl)guanidine;nitric acid
CID 12910055
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline?
The IUPAC name of 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline (CID 776470) is 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline.
What is the SMILES notation for 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline?
The canonical SMILES for 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline is Cc1ccc(/N=C/C(=C\Nc2ccc(C)cc2)[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline?
The InChIKey is VQZWWZDLMZCBJT-UCXDMDGBSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-13-3-7-15(8-4-13)18-11-17(20(21)22)12-19-16-9-5-14(2)6-10-16/h3-12,18H,1-2H3/b17-11+,19-12+.
What are the key properties of 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline?
4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline has a molecular weight of 295.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-3-(4-methylphenyl)imino-2-nitroprop-1-enyl]aniline is sourced from PubChem (CID 776470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).