N-(3-chlorophenyl)-2,4-dinitroaniline

C12H8ClN3O4 — CID 27757

IUPACN-(3-chlorophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O4/c13-8-2-1-3-9(6-8)14-11-5-4-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKeyYLMKHXBXDKWQSO-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.90
Rot. Bonds4

About N-(3-chlorophenyl)-2,4-dinitroaniline

N-(3-chlorophenyl)-2,4-dinitroaniline (PubChem CID 27757) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2,4-dinitroaniline
PubChem CID27757
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC NameN-(3-chlorophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O4/c13-8-2-1-3-9(6-8)14-11-5-4-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKeyYLMKHXBXDKWQSO-UHFFFAOYSA-N
XLogP3.90
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Dipicrylamine
CID 8576
Benzenamine, 2,4-dinitro-N-phenyl-
CID 13748
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
4-Amino-2-nitrodiphenylamine
CID 5464602
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
2-Nitro-N-(2-nitrophenyl)aniline
CID 87533
4-chloro-2-nitro-N-phenylaniline
CID 85511
1,2-Phenylenediamine, 4-nitro-N1-phenyl-
CID 3750424
N-(4-Chlorophenyl)-2,4,6-trinitroaniline
CID 291920
Benzenamine, 4-chloro-N-ethyl-2-nitro-
CID 97006
2-nitro-N-(4-nitrophenyl)aniline
CID 69159
5-Chloro-2-nitrodiphenylamine
CID 117635

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2,4-dinitroaniline?
The IUPAC name of N-(3-chlorophenyl)-2,4-dinitroaniline (CID 27757) is N-(3-chlorophenyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(3-chlorophenyl)-2,4-dinitroaniline?
The canonical SMILES for N-(3-chlorophenyl)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chlorophenyl)-2,4-dinitroaniline?
The InChIKey is YLMKHXBXDKWQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-8-2-1-3-9(6-8)14-11-5-4-10(15(17)18)7-12(11)16(19)20/h1-7,14H.
What are the key properties of N-(3-chlorophenyl)-2,4-dinitroaniline?
N-(3-chlorophenyl)-2,4-dinitroaniline has a molecular weight of 293.67 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2,4-dinitroaniline is sourced from PubChem (CID 27757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).