N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline

C14H13N3O2 — CID 6277211

IUPACN-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline
SMILESCc1ccc(/C(=N\Nc2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O2/c1-11-7-9-12(10-8-11)14(17(18)19)16-15-13-5-3-2-4-6-13/h2-10,15H,1H3/b16-14+
InChIKeyHUFRFNFUKDUKLD-JQIJEIRASA-N
MW255.28 g/mol
LogP3.05
Rot. Bonds3

About N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline

N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline (PubChem CID 6277211) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline
PubChem CID6277211
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC NameN-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline
SMILESCc1ccc(/C(=N\Nc2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O2/c1-11-7-9-12(10-8-11)14(17(18)19)16-15-13-5-3-2-4-6-13/h2-10,15H,1H3/b16-14+
InChIKeyHUFRFNFUKDUKLD-JQIJEIRASA-N
XLogP3.05
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-[(4-methylphenyl)-nitromethylidene]amino]aniline?
The IUPAC name of N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline (CID 6277211) is N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline is Cc1ccc(/C(=N\Nc2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline?
The InChIKey is HUFRFNFUKDUKLD-JQIJEIRASA-N. The full InChI is InChI=1S/C14H13N3O2/c1-11-7-9-12(10-8-11)14(17(18)19)16-15-13-5-3-2-4-6-13/h2-10,15H,1H3/b16-14+.
What are the key properties of N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline?
N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline has a molecular weight of 255.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline is sourced from PubChem (CID 6277211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).