CID 89105909

C8H13BN4O3 — CID 89105909

IUPAC—
SMILES[B]c1nn(CCCO)c(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C8H13BN4O3/c1-2-10-8-6(13(15)16)7(9)11-12(8)4-3-5-14/h10,14H,2-5H2,1H3
InChIKeyUBPNXEDZLCQOCZ-UHFFFAOYSA-N
MW224.03 g/mol
LogP-0.60
Rot. Bonds6

About CID 89105909

CID 89105909 (PubChem CID 89105909) has the molecular formula C8H13BN4O3 and a molecular weight of 224.03 g/mol.

Molecular Properties

Compound NameCID 89105909
PubChem CID89105909
Molecular FormulaC8H13BN4O3
Molecular Weight224.03 g/mol
Exact Mass224.11
IUPAC Name—
SMILES[B]c1nn(CCCO)c(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C8H13BN4O3/c1-2-10-8-6(13(15)16)7(9)11-12(8)4-3-5-14/h10,14H,2-5H2,1H3
InChIKeyUBPNXEDZLCQOCZ-UHFFFAOYSA-N
XLogP-0.60
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N,1-dimethyl-3-morpholin-4-yl-4-nitropyrazol-5-amine
CID 139214867
N,1-dimethyl-5-morpholin-4-yl-4-nitropyrazol-3-amine
CID 139214868
3-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol
CID 104858431
3-[(1-Ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol
CID 105651116
2-(3,5-Diamino-4-nitropyrazol-1-yl)ethanol
CID 8178047
1-(5-bromo-2-ethyl-4-nitro-2H-pyrazol-3-ylamino)propan-2-ol
CID 13007219
2-[(1-Methyl-3,5-dinitropyrazol-4-yl)amino]ethanol
CID 15391303
3-Bromo-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
3-Bromo-1-(2'hydroxyethyl)-5-methylamino-4-nitropyrazole
CID 22918627
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
CID 23158443
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol
CID 23158447

Frequently Asked Questions

What is the IUPAC name of CID 89105909?
The IUPAC name of CID 89105909 (CID 89105909) is not available.
What is the SMILES notation for CID 89105909?
The canonical SMILES for CID 89105909 is [B]c1nn(CCCO)c(NCC)c1[N+](=O)[O-].
What is the InChIKey of CID 89105909?
The InChIKey is UBPNXEDZLCQOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN4O3/c1-2-10-8-6(13(15)16)7(9)11-12(8)4-3-5-14/h10,14H,2-5H2,1H3.
What are the key properties of CID 89105909?
CID 89105909 has a molecular weight of 224.03 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89105909 is sourced from PubChem (CID 89105909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).