(4-chloro-2-nitro-N-nitrosoanilino) nitrate

C6H3ClN4O6 — CID 19994155

IUPAC(4-chloro-2-nitro-N-nitrosoanilino) nitrate
SMILESO=NN(O[N+](=O)[O-])c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3ClN4O6/c7-4-1-2-5(6(3-4)10(13)14)9(8-12)17-11(15)16/h1-3H
InChIKeyDNMYQFJRWWMAIQ-UHFFFAOYSA-N
MW262.57 g/mol
LogP1.86
Rot. Bonds5

About (4-chloro-2-nitro-N-nitrosoanilino) nitrate

(4-chloro-2-nitro-N-nitrosoanilino) nitrate (PubChem CID 19994155) has the molecular formula C6H3ClN4O6 and a molecular weight of 262.57 g/mol. Its IUPAC name is (4-chloro-2-nitro-N-nitrosoanilino) nitrate.

Molecular Properties

Compound Name(4-chloro-2-nitro-N-nitrosoanilino) nitrate
PubChem CID19994155
Molecular FormulaC6H3ClN4O6
Molecular Weight262.57 g/mol
Exact Mass261.97
IUPAC Name(4-chloro-2-nitro-N-nitrosoanilino) nitrate
SMILESO=NN(O[N+](=O)[O-])c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3ClN4O6/c7-4-1-2-5(6(3-4)10(13)14)9(8-12)17-11(15)16/h1-3H
InChIKeyDNMYQFJRWWMAIQ-UHFFFAOYSA-N
XLogP1.86
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.57
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
CID 135083420
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
1-(N-(4-chloro-2-nitrophenyl)anilino)ethanol
CID 153374065
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
N-(5-chloro-2-nitrophenyl)-N-phenylnitrous amide
CID 175678990
N-bromo-5-chloro-N-iodo-2-nitroaniline
CID 87294492

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitro-N-nitrosoanilino) nitrate?
The IUPAC name of (4-chloro-2-nitro-N-nitrosoanilino) nitrate (CID 19994155) is (4-chloro-2-nitro-N-nitrosoanilino) nitrate.
What is the SMILES notation for (4-chloro-2-nitro-N-nitrosoanilino) nitrate?
The canonical SMILES for (4-chloro-2-nitro-N-nitrosoanilino) nitrate is O=NN(O[N+](=O)[O-])c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (4-chloro-2-nitro-N-nitrosoanilino) nitrate?
The InChIKey is DNMYQFJRWWMAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O6/c7-4-1-2-5(6(3-4)10(13)14)9(8-12)17-11(15)16/h1-3H.
What are the key properties of (4-chloro-2-nitro-N-nitrosoanilino) nitrate?
(4-chloro-2-nitro-N-nitrosoanilino) nitrate has a molecular weight of 262.57 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitro-N-nitrosoanilino) nitrate is sourced from PubChem (CID 19994155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).