carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid

C7H4ClN3O6 — CID 87550888

IUPACcarboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid
SMILESO=C(O)N(C(=O)O)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClN3O6/c8-4-2-1-3(11(16)17)5(9-4)10(6(12)13)7(14)15/h1-2H,(H,12,13)(H,14,15)
InChIKeySPUVFHOZWISPML-UHFFFAOYSA-N
MW261.58 g/mol
LogP1.81
Rot. Bonds2

About carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid

carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid (PubChem CID 87550888) has the molecular formula C7H4ClN3O6 and a molecular weight of 261.58 g/mol. Its IUPAC name is carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid.

Molecular Properties

Compound Namecarboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid
PubChem CID87550888
Molecular FormulaC7H4ClN3O6
Molecular Weight261.58 g/mol
Exact Mass260.98
IUPAC Namecarboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid
SMILESO=C(O)N(C(=O)O)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H4ClN3O6/c8-4-2-1-3(11(16)17)5(9-4)10(6(12)13)7(14)15/h1-2H,(H,12,13)(H,14,15)
InChIKeySPUVFHOZWISPML-UHFFFAOYSA-N
XLogP1.81
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.58
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-[(6-chloro-3-nitro-2-pyridinyl)-ethylamino]acetamide
CID 103103661
1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
CID 62337373
6-chloro-2-iodo-3-nitropyridine
CID 130882718
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
6-chloro-N-(3,5-dimethylphenyl)-N-methyl-3-nitropyridin-2-amine
CID 62004028
N-butyl-6-chloro-N-methyl-3-nitropyridin-2-amine
CID 43152647
6-chloro-N-hydroxy-3-nitropyridin-2-amine oxide
CID 23568379
3-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 106917521
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
2-(6-chloro-3-nitro-2-pyridinyl)-1,1-dimethylhydrazine
CID 83020190
N-(6-chloro-3-nitro-2-pyridinyl)methanimine
CID 20671936
6-chloro-5-nitropyridine-2-carboxylate
CID 6974574

Frequently Asked Questions

What is the IUPAC name of carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid?
The IUPAC name of carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid (CID 87550888) is carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid.
What is the SMILES notation for carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid?
The canonical SMILES for carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid is O=C(O)N(C(=O)O)c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid?
The InChIKey is SPUVFHOZWISPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O6/c8-4-2-1-3(11(16)17)5(9-4)10(6(12)13)7(14)15/h1-2H,(H,12,13)(H,14,15).
What are the key properties of carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid?
carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid has a molecular weight of 261.58 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid is sourced from PubChem (CID 87550888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).