N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide

C17H15N3O3 — CID 5333962

IUPACN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide
SMILESCC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1
InChIInChI=1S/C17H15N3O3/c1-13(10-14-6-3-2-4-7-14)12-18-19-17(21)15-8-5-9-16(11-15)20(22)23/h2-12H,1H3,(H,19,21)/b13-10+,18-12+
InChIKeyCJGRKARUBGHXHK-NMQAQMFOSA-N
MW309.33 g/mol
LogP3.41
Rot. Bonds5

About N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide

N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide (PubChem CID 5333962) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide
PubChem CID5333962
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide
SMILESCC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1
InChIInChI=1S/C17H15N3O3/c1-13(10-14-6-3-2-4-7-14)12-18-19-17(21)15-8-5-9-16(11-15)20(22)23/h2-12H,1H3,(H,19,21)/b13-10+,18-12+
InChIKeyCJGRKARUBGHXHK-NMQAQMFOSA-N
XLogP3.41
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide (CID 5333962) is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide is CC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide?
The InChIKey is CJGRKARUBGHXHK-NMQAQMFOSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-13(10-14-6-3-2-4-7-14)12-18-19-17(21)15-8-5-9-16(11-15)20(22)23/h2-12H,1H3,(H,19,21)/b13-10+,18-12+.
What are the key properties of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide?
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide has a molecular weight of 309.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 5333962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).