N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline

C12H16N2O2 — CID 23774723

IUPACN,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C\[N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O2/c1-3-13(4-2)12-7-5-11(6-8-12)9-10-14(15)16/h5-10H,3-4H2,1-2H3/b10-9-
InChIKeyAATYCRRVMKWSAC-KTKRTIGZSA-N
MW220.27 g/mol
LogP2.78
Rot. Bonds5

About N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline

N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline (PubChem CID 23774723) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
PubChem CID23774723
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C\[N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O2/c1-3-13(4-2)12-7-5-11(6-8-12)9-10-14(15)16/h5-10H,3-4H2,1-2H3/b10-9-
InChIKeyAATYCRRVMKWSAC-KTKRTIGZSA-N
XLogP2.78
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.78
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-diethyl-4-[(Z)-2-nitroethenyl]aniline?
The IUPAC name of N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline (CID 23774723) is N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline is CCN(CC)c1ccc(/C=C\[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline?
The InChIKey is AATYCRRVMKWSAC-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-13(4-2)12-7-5-11(6-8-12)9-10-14(15)16/h5-10H,3-4H2,1-2H3/b10-9-.
What are the key properties of N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline?
N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline has a molecular weight of 220.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline is sourced from PubChem (CID 23774723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).