3-chloro-5-nitro-N-oxidoaniline

C6H4ClN2O3- — CID 145476773

IUPAC3-chloro-5-nitro-N-oxidoaniline
SMILESO=[N+]([O-])c1cc(Cl)cc(N[O-])c1
InChIInChI=1S/C6H4ClN2O3/c7-4-1-5(8-10)3-6(2-4)9(11)12/h1-3,8H/q-1
InChIKeyYKZIIUVQIODITB-UHFFFAOYSA-N
MW187.56 g/mol
LogP2.16
Rot. Bonds2

About 3-chloro-5-nitro-N-oxidoaniline

3-chloro-5-nitro-N-oxidoaniline (PubChem CID 145476773) has the molecular formula C6H4ClN2O3- and a molecular weight of 187.56 g/mol. Its IUPAC name is 3-chloro-5-nitro-N-oxidoaniline.

Molecular Properties

Compound Name3-chloro-5-nitro-N-oxidoaniline
PubChem CID145476773
Molecular FormulaC6H4ClN2O3-
Molecular Weight187.56 g/mol
Exact Mass186.99
IUPAC Name3-chloro-5-nitro-N-oxidoaniline
SMILESO=[N+]([O-])c1cc(Cl)cc(N[O-])c1
InChIInChI=1S/C6H4ClN2O3/c7-4-1-5(8-10)3-6(2-4)9(11)12/h1-3,8H/q-1
InChIKeyYKZIIUVQIODITB-UHFFFAOYSA-N
XLogP2.16
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
N-benzyl-3-chloro-5-nitroaniline
CID 125116180
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
(3-chloro-5-nitrophenyl)phosphonic acid
CID 134986189
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
1-chloro-3-isocyanato-5-nitrobenzene
CID 79002028
1-(3-chloro-5-nitrophenyl)ethanol
CID 139729439
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-chloro-N-(4-formylphenyl)-5-nitrobenzamide
CID 106912140
5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine
CID 80759726
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-N-oxidoaniline?
The IUPAC name of 3-chloro-5-nitro-N-oxidoaniline (CID 145476773) is 3-chloro-5-nitro-N-oxidoaniline.
What is the SMILES notation for 3-chloro-5-nitro-N-oxidoaniline?
The canonical SMILES for 3-chloro-5-nitro-N-oxidoaniline is O=[N+]([O-])c1cc(Cl)cc(N[O-])c1.
What is the InChIKey of 3-chloro-5-nitro-N-oxidoaniline?
The InChIKey is YKZIIUVQIODITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN2O3/c7-4-1-5(8-10)3-6(2-4)9(11)12/h1-3,8H/q-1.
What are the key properties of 3-chloro-5-nitro-N-oxidoaniline?
3-chloro-5-nitro-N-oxidoaniline has a molecular weight of 187.56 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-N-oxidoaniline is sourced from PubChem (CID 145476773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).