(3-methyl-2-nitrophenyl)methyl carbonobromidate

C9H8BrNO4 — CID 90976440

IUPAC(3-methyl-2-nitrophenyl)methyl carbonobromidate
SMILESCc1cccc(COC(=O)Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-6-3-2-4-7(5-15-9(10)12)8(6)11(13)14/h2-4H,5H2,1H3
InChIKeyXNCSRDSMNWEAAG-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.93
Rot. Bonds3

About (3-methyl-2-nitrophenyl)methyl carbonobromidate

(3-methyl-2-nitrophenyl)methyl carbonobromidate (PubChem CID 90976440) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl)methyl carbonobromidate.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl)methyl carbonobromidate
PubChem CID90976440
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name(3-methyl-2-nitrophenyl)methyl carbonobromidate
SMILESCc1cccc(COC(=O)Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-6-3-2-4-7(5-15-9(10)12)8(6)11(13)14/h2-4H,5H2,1H3
InChIKeyXNCSRDSMNWEAAG-UHFFFAOYSA-N
XLogP2.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
(3-bromo-2-nitrophenyl)methyl acetate
CID 59548685
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
dimethyl-[(3-methyl-2-nitrophenyl)methoxy]-(2,3,4,5,6-pentafluorophenyl)silane
CID 91720878
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223544
(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
CID 8947394

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl)methyl carbonobromidate?
The IUPAC name of (3-methyl-2-nitrophenyl)methyl carbonobromidate (CID 90976440) is (3-methyl-2-nitrophenyl)methyl carbonobromidate.
What is the SMILES notation for (3-methyl-2-nitrophenyl)methyl carbonobromidate?
The canonical SMILES for (3-methyl-2-nitrophenyl)methyl carbonobromidate is Cc1cccc(COC(=O)Br)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl)methyl carbonobromidate?
The InChIKey is XNCSRDSMNWEAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-6-3-2-4-7(5-15-9(10)12)8(6)11(13)14/h2-4H,5H2,1H3.
What are the key properties of (3-methyl-2-nitrophenyl)methyl carbonobromidate?
(3-methyl-2-nitrophenyl)methyl carbonobromidate has a molecular weight of 274.07 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl)methyl carbonobromidate is sourced from PubChem (CID 90976440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).