N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline

C17H18N4O2 — CID 5350582

IUPACN,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline
SMILESC/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O2/c1-13(15-5-4-6-17(11-15)21(22)23)19-18-12-14-7-9-16(10-8-14)20(2)3/h4-12H,1-3H3/b18-12+,19-13+
InChIKeyHLHIBXWHSASSEB-KLCVKJMQSA-N
MW310.36 g/mol
LogP3.50
Rot. Bonds5

About N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline

N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline (PubChem CID 5350582) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline
PubChem CID5350582
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline
SMILESC/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O2/c1-13(15-5-4-6-17(11-15)21(22)23)19-18-12-14-7-9-16(10-8-14)20(2)3/h4-12H,1-3H3/b18-12+,19-13+
InChIKeyHLHIBXWHSASSEB-KLCVKJMQSA-N
XLogP3.50
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_J(3)', 'substructure': 'N/A'}, {'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,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline (CID 5350582) is N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline is C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline?
The InChIKey is HLHIBXWHSASSEB-KLCVKJMQSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-13(15-5-4-6-17(11-15)21(22)23)19-18-12-14-7-9-16(10-8-14)20(2)3/h4-12H,1-3H3/b18-12+,19-13+.
What are the key properties of N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline?
N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline has a molecular weight of 310.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-[(E)-1-(3-nitrophenyl)ethylidenehydrazinylidene]methyl]aniline is sourced from PubChem (CID 5350582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).