N-chloro-2,3-dinitro-N-phenylaniline

C12H8ClN3O4 — CID 174493195

IUPACN-chloro-2,3-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1cccc(N(Cl)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8ClN3O4/c13-14(9-5-2-1-3-6-9)10-7-4-8-11(15(17)18)12(10)16(19)20/h1-8H
InChIKeyWRCWJDZPLWIIDQ-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.79
Rot. Bonds4

About N-chloro-2,3-dinitro-N-phenylaniline

N-chloro-2,3-dinitro-N-phenylaniline (PubChem CID 174493195) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is N-chloro-2,3-dinitro-N-phenylaniline.

Molecular Properties

Compound NameN-chloro-2,3-dinitro-N-phenylaniline
PubChem CID174493195
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC NameN-chloro-2,3-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1cccc(N(Cl)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8ClN3O4/c13-14(9-5-2-1-3-6-9)10-7-4-8-11(15(17)18)12(10)16(19)20/h1-8H
InChIKeyWRCWJDZPLWIIDQ-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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Related Compounds

N-(2,3-dinitrophenyl)-N-nitronitramide
CID 54447599
N,N-dichloro-2-nitroaniline
CID 13272655
N-chloro-3,4-dinitro-N-phenylaniline
CID 174733567
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
hydrazine;1,2,3-trinitrobenzene
CID 174855794
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
2-nitro-N-phenyl-N-prop-2-enylaniline
CID 10967040
(2,3-dinitrophenyl)methyl-triphenylphosphanium
CID 86092889
N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride
CID 88763823
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264

Frequently Asked Questions

What is the IUPAC name of N-chloro-2,3-dinitro-N-phenylaniline?
The IUPAC name of N-chloro-2,3-dinitro-N-phenylaniline (CID 174493195) is N-chloro-2,3-dinitro-N-phenylaniline.
What is the SMILES notation for N-chloro-2,3-dinitro-N-phenylaniline?
The canonical SMILES for N-chloro-2,3-dinitro-N-phenylaniline is O=[N+]([O-])c1cccc(N(Cl)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-chloro-2,3-dinitro-N-phenylaniline?
The InChIKey is WRCWJDZPLWIIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-14(9-5-2-1-3-6-9)10-7-4-8-11(15(17)18)12(10)16(19)20/h1-8H.
What are the key properties of N-chloro-2,3-dinitro-N-phenylaniline?
N-chloro-2,3-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-2,3-dinitro-N-phenylaniline is sourced from PubChem (CID 174493195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).