CID 58697900

C6H4ClN2O2 — CID 58697900

IUPAC—
SMILES[NH]c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3,8H
InChIKeyAFALMNJQYQZREK-UHFFFAOYSA-N
MW171.56 g/mol
LogP2.16
Rot. Bonds1

About CID 58697900

CID 58697900 (PubChem CID 58697900) has the molecular formula C6H4ClN2O2 and a molecular weight of 171.56 g/mol.

Molecular Properties

Compound NameCID 58697900
PubChem CID58697900
Molecular FormulaC6H4ClN2O2
Molecular Weight171.56 g/mol
Exact Mass171.00
IUPAC Name—
SMILES[NH]c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3,8H
InChIKeyAFALMNJQYQZREK-UHFFFAOYSA-N
XLogP2.16
TPSA66.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.56
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-bromo-4-chloro-2-nitrobenzene
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4-chloro-2-nitroaniline
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CID 57272170
CID 58762875
CID 58762875
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
2-(4-chloro-2-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610468
N,N'-bis(4-chloro-2-nitrophenyl)methanediimine
CID 19830143
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
4-chloro-2,6-dinitrophenolate
CID 36690453
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433

Frequently Asked Questions

What is the IUPAC name of CID 58697900?
The IUPAC name of CID 58697900 (CID 58697900) is not available.
What is the SMILES notation for CID 58697900?
The canonical SMILES for CID 58697900 is [NH]c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of CID 58697900?
The InChIKey is AFALMNJQYQZREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3,8H.
What are the key properties of CID 58697900?
CID 58697900 has a molecular weight of 171.56 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58697900 is sourced from PubChem (CID 58697900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).