CID 70328836

C10H11BN3O6 — CID 70328836

IUPAC—
SMILESCO[B]N/C(=C\c1c[n+]([O-])ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C10H11BN3O6/c1-19-10(15)8(12-11-20-2)5-7-6-13(16)4-3-9(7)14(17)18/h3-6,12H,1-2H3/b8-5-
InChIKeyNDRYZPHUSQHNRJ-YVMONPNESA-N
MW280.03 g/mol
LogP-0.49
Rot. Bonds6

About CID 70328836

CID 70328836 (PubChem CID 70328836) has the molecular formula C10H11BN3O6 and a molecular weight of 280.03 g/mol.

Molecular Properties

Compound NameCID 70328836
PubChem CID70328836
Molecular FormulaC10H11BN3O6
Molecular Weight280.03 g/mol
Exact Mass280.07
IUPAC Name—
SMILESCO[B]N/C(=C\c1c[n+]([O-])ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C10H11BN3O6/c1-19-10(15)8(12-11-20-2)5-7-6-13(16)4-3-9(7)14(17)18/h3-6,12H,1-2H3/b8-5-
InChIKeyNDRYZPHUSQHNRJ-YVMONPNESA-N
XLogP-0.49
TPSA117.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.03
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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

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methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate
CID 15057050
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
CID 169469927
3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
CID 21294242
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
CID 24773871
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
CID 170994031
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636

Frequently Asked Questions

What is the IUPAC name of CID 70328836?
The IUPAC name of CID 70328836 (CID 70328836) is not available.
What is the SMILES notation for CID 70328836?
The canonical SMILES for CID 70328836 is CO[B]N/C(=C\c1c[n+]([O-])ccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of CID 70328836?
The InChIKey is NDRYZPHUSQHNRJ-YVMONPNESA-N. The full InChI is InChI=1S/C10H11BN3O6/c1-19-10(15)8(12-11-20-2)5-7-6-13(16)4-3-9(7)14(17)18/h3-6,12H,1-2H3/b8-5-.
What are the key properties of CID 70328836?
CID 70328836 has a molecular weight of 280.03 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70328836 is sourced from PubChem (CID 70328836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).