CID 88875877

C7H7BN2O3 — CID 88875877

IUPAC—
SMILES[B]Cc1cnc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7BN2O3/c1-13-7-6(10(11)12)2-5(3-8)4-9-7/h2,4H,3H2,1H3
InChIKeyLPWMYDGDAYTADZ-UHFFFAOYSA-N
MW177.96 g/mol
LogP0.67
Rot. Bonds3

About CID 88875877

CID 88875877 (PubChem CID 88875877) has the molecular formula C7H7BN2O3 and a molecular weight of 177.96 g/mol.

Molecular Properties

Compound NameCID 88875877
PubChem CID88875877
Molecular FormulaC7H7BN2O3
Molecular Weight177.96 g/mol
Exact Mass178.05
IUPAC Name—
SMILES[B]Cc1cnc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7BN2O3/c1-13-7-6(10(11)12)2-5(3-8)4-9-7/h2,4H,3H2,1H3
InChIKeyLPWMYDGDAYTADZ-UHFFFAOYSA-N
XLogP0.67
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.96
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
(6-methoxy-5-nitro-3-pyridinyl)hydrazine
CID 169171499
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
5-(2,6-dichlorophenyl)-2-methoxy-3-nitropyridine
CID 133087485
3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487168
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
2-methoxy-3-nitro-5-[[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]sulfonylmethyl]pyridine
CID 140612812
3,4-difluoro-2-methoxy-5-nitropyridine
CID 174616976
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
5-bromo-2-(4-ethyl-2-methoxyphenoxy)-3-nitropyridine
CID 107667629
N-(benzhydrylideneamino)-6-methoxy-5-nitropyridin-3-amine
CID 169171452

Frequently Asked Questions

What is the IUPAC name of CID 88875877?
The IUPAC name of CID 88875877 (CID 88875877) is not available.
What is the SMILES notation for CID 88875877?
The canonical SMILES for CID 88875877 is [B]Cc1cnc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of CID 88875877?
The InChIKey is LPWMYDGDAYTADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O3/c1-13-7-6(10(11)12)2-5(3-8)4-9-7/h2,4H,3H2,1H3.
What are the key properties of CID 88875877?
CID 88875877 has a molecular weight of 177.96 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88875877 is sourced from PubChem (CID 88875877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).