N,N-dichloro-4-nitroaniline;molecular nitrogen

C6H4Cl2N4O2 — CID 174775109

IUPACN,N-dichloro-4-nitroaniline;molecular nitrogen
SMILESN#N.O=[N+]([O-])c1ccc(N(Cl)Cl)cc1
InChIInChI=1S/C6H4Cl2N2O2.N2/c7-9(8)5-1-3-6(4-2-5)10(11)12;1-2/h1-4H;
InChIKeyZKULABGLCOXERJ-UHFFFAOYSA-N
MW235.03 g/mol
LogP2.74
Rot. Bonds2

About N,N-dichloro-4-nitroaniline;molecular nitrogen

N,N-dichloro-4-nitroaniline;molecular nitrogen (PubChem CID 174775109) has the molecular formula C6H4Cl2N4O2 and a molecular weight of 235.03 g/mol. Its IUPAC name is N,N-dichloro-4-nitroaniline;molecular nitrogen.

Molecular Properties

Compound NameN,N-dichloro-4-nitroaniline;molecular nitrogen
PubChem CID174775109
Molecular FormulaC6H4Cl2N4O2
Molecular Weight235.03 g/mol
Exact Mass233.97
IUPAC NameN,N-dichloro-4-nitroaniline;molecular nitrogen
SMILESN#N.O=[N+]([O-])c1ccc(N(Cl)Cl)cc1
InChIInChI=1S/C6H4Cl2N2O2.N2/c7-9(8)5-1-3-6(4-2-5)10(11)12;1-2/h1-4H;
InChIKeyZKULABGLCOXERJ-UHFFFAOYSA-N
XLogP2.74
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.03
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'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

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Frequently Asked Questions

What is the IUPAC name of N,N-dichloro-4-nitroaniline;molecular nitrogen?
The IUPAC name of N,N-dichloro-4-nitroaniline;molecular nitrogen (CID 174775109) is N,N-dichloro-4-nitroaniline;molecular nitrogen.
What is the SMILES notation for N,N-dichloro-4-nitroaniline;molecular nitrogen?
The canonical SMILES for N,N-dichloro-4-nitroaniline;molecular nitrogen is N#N.O=[N+]([O-])c1ccc(N(Cl)Cl)cc1.
What is the InChIKey of N,N-dichloro-4-nitroaniline;molecular nitrogen?
The InChIKey is ZKULABGLCOXERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O2.N2/c7-9(8)5-1-3-6(4-2-5)10(11)12;1-2/h1-4H;.
What are the key properties of N,N-dichloro-4-nitroaniline;molecular nitrogen?
N,N-dichloro-4-nitroaniline;molecular nitrogen has a molecular weight of 235.03 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dichloro-4-nitroaniline;molecular nitrogen is sourced from PubChem (CID 174775109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).