2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C16H16N4O3 — CID 6876597

IUPAC2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O3/c1-12-4-2-3-5-15(12)17-11-16(21)19-18-10-13-6-8-14(9-7-13)20(22)23/h2-10,17H,11H2,1H3,(H,19,21)/b18-10+
InChIKeyXROAXEAPISYVNJ-VCHYOVAHSA-N
MW312.33 g/mol
LogP2.47
Rot. Bonds6

About 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 6876597) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID6876597
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O3/c1-12-4-2-3-5-15(12)17-11-16(21)19-18-10-13-6-8-14(9-7-13)20(22)23/h2-10,17H,11H2,1H3,(H,19,21)/b18-10+
InChIKeyXROAXEAPISYVNJ-VCHYOVAHSA-N
XLogP2.47
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 6876597) is 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is Cc1ccccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is XROAXEAPISYVNJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-12-4-2-3-5-15(12)17-11-16(21)19-18-10-13-6-8-14(9-7-13)20(22)23/h2-10,17H,11H2,1H3,(H,19,21)/b18-10+.
What are the key properties of 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 312.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6876597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).