3-chloro-N-(4-ethylphenyl)-2-nitroaniline

C14H13ClN2O2 — CID 113459244

IUPAC3-chloro-N-(4-ethylphenyl)-2-nitroaniline
SMILESCCc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13ClN2O2/c1-2-10-6-8-11(9-7-10)16-13-5-3-4-12(15)14(13)17(18)19/h3-9,16H,2H2,1H3
InChIKeyDZLXTQHTCVHCCT-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.55
Rot. Bonds4

About 3-chloro-N-(4-ethylphenyl)-2-nitroaniline

3-chloro-N-(4-ethylphenyl)-2-nitroaniline (PubChem CID 113459244) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-chloro-N-(4-ethylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(4-ethylphenyl)-2-nitroaniline
PubChem CID113459244
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-chloro-N-(4-ethylphenyl)-2-nitroaniline
SMILESCCc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13ClN2O2/c1-2-10-6-8-11(9-7-10)16-13-5-3-4-12(15)14(13)17(18)19/h3-9,16H,2H2,1H3
InChIKeyDZLXTQHTCVHCCT-UHFFFAOYSA-N
XLogP4.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.55
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

3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80750618
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
CID 114262297
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-ethylphenyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(4-ethylphenyl)-2-nitroaniline (CID 113459244) is 3-chloro-N-(4-ethylphenyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(4-ethylphenyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(4-ethylphenyl)-2-nitroaniline is CCc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-chloro-N-(4-ethylphenyl)-2-nitroaniline?
The InChIKey is DZLXTQHTCVHCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-2-10-6-8-11(9-7-10)16-13-5-3-4-12(15)14(13)17(18)19/h3-9,16H,2H2,1H3.
What are the key properties of 3-chloro-N-(4-ethylphenyl)-2-nitroaniline?
3-chloro-N-(4-ethylphenyl)-2-nitroaniline has a molecular weight of 276.72 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-ethylphenyl)-2-nitroaniline is sourced from PubChem (CID 113459244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).