CID 88555153

C9H10BNO4 — CID 88555153

IUPAC—
SMILES[B]c1cc([N+](=O)[O-])ccc1OCOCC
InChIInChI=1S/C9H10BNO4/c1-2-14-6-15-9-4-3-7(11(12)13)5-8(9)10/h3-5H,2,6H2,1H3
InChIKeyMGJXJMFNBHLRDA-UHFFFAOYSA-N
MW206.99 g/mol
LogP0.76
Rot. Bonds5

About CID 88555153

CID 88555153 (PubChem CID 88555153) has the molecular formula C9H10BNO4 and a molecular weight of 206.99 g/mol.

Molecular Properties

Compound NameCID 88555153
PubChem CID88555153
Molecular FormulaC9H10BNO4
Molecular Weight206.99 g/mol
Exact Mass207.07
IUPAC Name—
SMILES[B]c1cc([N+](=O)[O-])ccc1OCOCC
InChIInChI=1S/C9H10BNO4/c1-2-14-6-15-9-4-3-7(11(12)13)5-8(9)10/h3-5H,2,6H2,1H3
InChIKeyMGJXJMFNBHLRDA-UHFFFAOYSA-N
XLogP0.76
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
trimethyl-[2-[(2-methyl-5-nitrophenoxy)methoxy]ethyl]silane
CID 173236661
CID 89247177
CID 89247177
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652

Frequently Asked Questions

What is the IUPAC name of CID 88555153?
The IUPAC name of CID 88555153 (CID 88555153) is not available.
What is the SMILES notation for CID 88555153?
The canonical SMILES for CID 88555153 is [B]c1cc([N+](=O)[O-])ccc1OCOCC.
What is the InChIKey of CID 88555153?
The InChIKey is MGJXJMFNBHLRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO4/c1-2-14-6-15-9-4-3-7(11(12)13)5-8(9)10/h3-5H,2,6H2,1H3.
What are the key properties of CID 88555153?
CID 88555153 has a molecular weight of 206.99 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88555153 is sourced from PubChem (CID 88555153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).