N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline

C11H14N2O2 — CID 2060089

IUPACN,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline
SMILESC/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2/c1-9(13(14)15)8-10-4-6-11(7-5-10)12(2)3/h4-8H,1-3H3/b9-8+
InChIKeyXLLDXYINDPHTJG-CMDGGOBGSA-N
MW206.24 g/mol
LogP2.39
Rot. Bonds3

About N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline

N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline (PubChem CID 2060089) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline
PubChem CID2060089
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC NameN,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline
SMILESC/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2/c1-9(13(14)15)8-10-4-6-11(7-5-10)12(2)3/h4-8H,1-3H3/b9-8+
InChIKeyXLLDXYINDPHTJG-CMDGGOBGSA-N
XLogP2.39
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-2-nitroprop-1-enyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline (CID 2060089) is N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline is C/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline?
The InChIKey is XLLDXYINDPHTJG-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(13(14)15)8-10-4-6-11(7-5-10)12(2)3/h4-8H,1-3H3/b9-8+.
What are the key properties of N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline?
N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline has a molecular weight of 206.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-nitroprop-1-enyl]aniline is sourced from PubChem (CID 2060089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).