N-chloro-3,4-dinitro-N-phenylaniline

C12H8ClN3O4 — CID 174733567

IUPACN-chloro-3,4-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(N(Cl)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8ClN3O4/c13-14(9-4-2-1-3-5-9)10-6-7-11(15(17)18)12(8-10)16(19)20/h1-8H
InChIKeyVAJIVSBCASORCB-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.79
Rot. Bonds4

About N-chloro-3,4-dinitro-N-phenylaniline

N-chloro-3,4-dinitro-N-phenylaniline (PubChem CID 174733567) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is N-chloro-3,4-dinitro-N-phenylaniline.

Molecular Properties

Compound NameN-chloro-3,4-dinitro-N-phenylaniline
PubChem CID174733567
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC NameN-chloro-3,4-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(N(Cl)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8ClN3O4/c13-14(9-4-2-1-3-5-9)10-6-7-11(15(17)18)12(8-10)16(19)20/h1-8H
InChIKeyVAJIVSBCASORCB-UHFFFAOYSA-N
XLogP3.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-chloro-3,4-dinitro-N-phenylaniline?
The IUPAC name of N-chloro-3,4-dinitro-N-phenylaniline (CID 174733567) is N-chloro-3,4-dinitro-N-phenylaniline.
What is the SMILES notation for N-chloro-3,4-dinitro-N-phenylaniline?
The canonical SMILES for N-chloro-3,4-dinitro-N-phenylaniline is O=[N+]([O-])c1ccc(N(Cl)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-chloro-3,4-dinitro-N-phenylaniline?
The InChIKey is VAJIVSBCASORCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-14(9-4-2-1-3-5-9)10-6-7-11(15(17)18)12(8-10)16(19)20/h1-8H.
What are the key properties of N-chloro-3,4-dinitro-N-phenylaniline?
N-chloro-3,4-dinitro-N-phenylaniline has a molecular weight of 293.67 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3,4-dinitro-N-phenylaniline is sourced from PubChem (CID 174733567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).