N,N-dichloro-3-nitroaniline

C6H4Cl2N2O2 — CID 119097534

IUPACN,N-dichloro-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N(Cl)Cl)c1
InChIInChI=1S/C6H4Cl2N2O2/c7-9(8)5-2-1-3-6(4-5)10(11)12/h1-4H
InChIKeyCNVDDQZXQZFFFN-UHFFFAOYSA-N
MW207.02 g/mol
LogP2.71
Rot. Bonds2

About N,N-dichloro-3-nitroaniline

N,N-dichloro-3-nitroaniline (PubChem CID 119097534) has the molecular formula C6H4Cl2N2O2 and a molecular weight of 207.02 g/mol. Its IUPAC name is N,N-dichloro-3-nitroaniline.

Molecular Properties

Compound NameN,N-dichloro-3-nitroaniline
PubChem CID119097534
Molecular FormulaC6H4Cl2N2O2
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC NameN,N-dichloro-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N(Cl)Cl)c1
InChIInChI=1S/C6H4Cl2N2O2/c7-9(8)5-2-1-3-6(4-5)10(11)12/h1-4H
InChIKeyCNVDDQZXQZFFFN-UHFFFAOYSA-N
XLogP2.71
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
CID 4008195
2-(3-nitrophenyl)-1,1-diphenylhydrazine
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N-tert-butyl-N-(3-nitrophenyl)formamide
CID 3270613
bis(3-nitrophenyl)diazene
CID 10858607
N,N-dichloro-4-nitroaniline;molecular nitrogen
CID 174775109
1,1-bis(3-nitrophenyl)guanidine
CID 54492138
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
N-cyclopentyl-N-(3-nitrophenyl)methanesulfonamide
CID 67610034
1-[ethyl(sulfino)amino]-3-nitrobenzene
CID 91803110
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
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1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of N,N-dichloro-3-nitroaniline?
The IUPAC name of N,N-dichloro-3-nitroaniline (CID 119097534) is N,N-dichloro-3-nitroaniline.
What is the SMILES notation for N,N-dichloro-3-nitroaniline?
The canonical SMILES for N,N-dichloro-3-nitroaniline is O=[N+]([O-])c1cccc(N(Cl)Cl)c1.
What is the InChIKey of N,N-dichloro-3-nitroaniline?
The InChIKey is CNVDDQZXQZFFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O2/c7-9(8)5-2-1-3-6(4-5)10(11)12/h1-4H.
What are the key properties of N,N-dichloro-3-nitroaniline?
N,N-dichloro-3-nitroaniline has a molecular weight of 207.02 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dichloro-3-nitroaniline is sourced from PubChem (CID 119097534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).