4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline

C16H15IN2O2 — CID 72530912

IUPAC4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C16H15IN2O2/c1-18(2)14-8-4-12(5-9-14)3-6-13-7-10-15(19(20)21)11-16(13)17/h3-11H,1-2H3
InChIKeyBHLAEAVVZXYETA-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.44
Rot. Bonds4

About 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline

4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline (PubChem CID 72530912) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
PubChem CID72530912
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Name4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C16H15IN2O2/c1-18(2)14-8-4-12(5-9-14)3-6-13-7-10-15(19(20)21)11-16(13)17/h3-11H,1-2H3
InChIKeyBHLAEAVVZXYETA-UHFFFAOYSA-N
XLogP4.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.44
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
4-[2-(4-chloro-2-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 73186903
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371
4-[(E)-2-(9,9-dimethyl-7-nitrofluoren-2-yl)ethenyl]-N,N-dimethylaniline
CID 46918435
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
CID 639936
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
cesium 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoate
CID 101000905
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
CID 7346874
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
CID 10455731
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline (CID 72530912) is 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2I)cc1.
What is the InChIKey of 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline?
The InChIKey is BHLAEAVVZXYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2/c1-18(2)14-8-4-12(5-9-14)3-6-13-7-10-15(19(20)21)11-16(13)17/h3-11H,1-2H3.
What are the key properties of 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline?
4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline has a molecular weight of 394.21 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-iodo-4-nitrophenyl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 72530912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).