N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline

C18H17ClN2O2 — CID 177191169

IUPACN-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline
SMILESC=C(CC)Nc1cc([N+](=O)[O-])ccc1C(=C)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-4-12(2)20-18-11-14(21(22)23)9-10-16(18)13(3)15-7-5-6-8-17(15)19/h5-11,20H,2-4H2,1H3
InChIKeyFSXHOZVSCVSWAP-UHFFFAOYSA-N
MW328.80 g/mol
LogP5.65
Rot. Bonds6

About N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline

N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline (PubChem CID 177191169) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline.

Molecular Properties

Compound NameN-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline
PubChem CID177191169
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC NameN-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline
SMILESC=C(CC)Nc1cc([N+](=O)[O-])ccc1C(=C)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-4-12(2)20-18-11-14(21(22)23)9-10-16(18)13(3)15-7-5-6-8-17(15)19/h5-11,20H,2-4H2,1H3
InChIKeyFSXHOZVSCVSWAP-UHFFFAOYSA-N
XLogP5.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.80
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(2-chlorophenyl)ethenyl]-4-nitrophenyl]propanethioamide
CID 177191156
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
N-[2-[1-(2-chlorophenyl)ethenyl]-5-methyl-4-nitrophenyl]-2-methylpropanamide;ethane
CID 177191160
dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108513485
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
3-chloro-N-(2-hydroxy-4-nitrophenyl)-2-methylbenzamide
CID 107745088
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline?
The IUPAC name of N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline (CID 177191169) is N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline.
What is the SMILES notation for N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline?
The canonical SMILES for N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline is C=C(CC)Nc1cc([N+](=O)[O-])ccc1C(=C)c1ccccc1Cl.
What is the InChIKey of N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline?
The InChIKey is FSXHOZVSCVSWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-4-12(2)20-18-11-14(21(22)23)9-10-16(18)13(3)15-7-5-6-8-17(15)19/h5-11,20H,2-4H2,1H3.
What are the key properties of N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline?
N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline has a molecular weight of 328.80 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline is sourced from PubChem (CID 177191169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).