CID 157299402

C6H7N3NaO3 — CID 157299402

IUPAC—
SMILESCOc1ccc([N+](=O)[O-])c(N)n1.[Na]
InChIInChI=1S/C6H7N3O3.Na/c1-12-5-3-2-4(9(10)11)6(7)8-5;/h2-3H,1H3,(H2,7,8);
InChIKeyBBSKIDUZZCPRAD-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.20
Rot. Bonds2

About CID 157299402

CID 157299402 (PubChem CID 157299402) has the molecular formula C6H7N3NaO3 and a molecular weight of 192.13 g/mol.

Molecular Properties

Compound NameCID 157299402
PubChem CID157299402
Molecular FormulaC6H7N3NaO3
Molecular Weight192.13 g/mol
Exact Mass192.04
IUPAC Name—
SMILESCOc1ccc([N+](=O)[O-])c(N)n1.[Na]
InChIInChI=1S/C6H7N3O3.Na/c1-12-5-3-2-4(9(10)11)6(7)8-5;/h2-3H,1H3,(H2,7,8);
InChIKeyBBSKIDUZZCPRAD-UHFFFAOYSA-N
XLogP0.20
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-6-(trideuteriomethoxy)pyridin-2-amine;6-(trideuteriomethoxy)pyridine-2,3-diamine
CID 161242232
3-nitro-6-propan-2-yloxypyridin-2-amine
CID 14551122
6-methoxy-N,N-dimethyl-3-nitropyridin-2-amine
CID 53407025
6-methoxy-3-nitro-2-propan-2-ylpyridine
CID 146296357
6-[4-(methylamino)phenoxy]-3-nitropyridin-2-amine
CID 79815870
2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 115323386
6-[2-(ethylamino)ethoxy]-3-nitropyridin-2-amine
CID 79815802
6-methoxy-3-nitro-2-pyrrol-1-ylpyridine
CID 10560813
2-(difluoromethoxy)-6-methoxy-3-nitropyridine
CID 153376192
6-(2-cyclopropylethoxy)-3-nitropyridin-2-amine
CID 106207381
5-fluoro-2-methoxy-8-nitroquinoline
CID 86241718
1-(6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethanamine
CID 174432384

Frequently Asked Questions

What is the IUPAC name of CID 157299402?
The IUPAC name of CID 157299402 (CID 157299402) is not available.
What is the SMILES notation for CID 157299402?
The canonical SMILES for CID 157299402 is COc1ccc([N+](=O)[O-])c(N)n1.[Na].
What is the InChIKey of CID 157299402?
The InChIKey is BBSKIDUZZCPRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3.Na/c1-12-5-3-2-4(9(10)11)6(7)8-5;/h2-3H,1H3,(H2,7,8);.
What are the key properties of CID 157299402?
CID 157299402 has a molecular weight of 192.13 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157299402 is sourced from PubChem (CID 157299402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).