(4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid

C10H11BN2O5 — CID 164578376

IUPAC(4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid
SMILESC=CC(=O)NOB(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BN2O5/c1-3-10(14)12-18-11(15)8-5-4-7(2)9(6-8)13(16)17/h3-6,15H,1H2,2H3,(H,12,14)
InChIKeyPYIWEGPHZWLJBZ-UHFFFAOYSA-N
MW250.02 g/mol
LogP-0.18
Rot. Bonds5

About (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid

(4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid (PubChem CID 164578376) has the molecular formula C10H11BN2O5 and a molecular weight of 250.02 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid
PubChem CID164578376
Molecular FormulaC10H11BN2O5
Molecular Weight250.02 g/mol
Exact Mass250.08
IUPAC Name(4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid
SMILESC=CC(=O)NOB(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BN2O5/c1-3-10(14)12-18-11(15)8-5-4-7(2)9(6-8)13(16)17/h3-6,15H,1H2,2H3,(H,12,14)
InChIKeyPYIWEGPHZWLJBZ-UHFFFAOYSA-N
XLogP-0.18
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.02
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(4-methyl-3-nitrophenyl)boronic acid
CID 2773515
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-methyl-2-nitrobenzene;prop-2-enoic acid
CID 159952950
ethane;4-methyl-3-nitrobenzamide
CID 143806264
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
4-methyl-3-nitrophenol
CID 16271
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
1,4-dimethyl-2-nitrobenzene
CID 20849377
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid?
The IUPAC name of (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid (CID 164578376) is (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid is C=CC(=O)NOB(O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid?
The InChIKey is PYIWEGPHZWLJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BN2O5/c1-3-10(14)12-18-11(15)8-5-4-7(2)9(6-8)13(16)17/h3-6,15H,1H2,2H3,(H,12,14).
What are the key properties of (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid?
(4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid has a molecular weight of 250.02 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(prop-2-enoylamino)oxyborinic acid is sourced from PubChem (CID 164578376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).