(3-methyl-2-nitrophenyl)methyl carbonochloridate

C9H8ClNO4 — CID 87481988

IUPAC(3-methyl-2-nitrophenyl)methyl carbonochloridate
SMILESCc1cccc(COC(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-6-3-2-4-7(5-15-9(10)12)8(6)11(13)14/h2-4H,5H2,1H3
InChIKeyWKMUPJSCKQJFCV-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.78
Rot. Bonds3

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

(3-methyl-2-nitrophenyl)methyl carbonochloridate (PubChem CID 87481988) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl)methyl carbonochloridate
PubChem CID87481988
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name(3-methyl-2-nitrophenyl)methyl carbonochloridate
SMILESCc1cccc(COC(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-6-3-2-4-7(5-15-9(10)12)8(6)11(13)14/h2-4H,5H2,1H3
InChIKeyWKMUPJSCKQJFCV-UHFFFAOYSA-N
XLogP2.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.78
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 carbonobromidate
CID 90976440
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
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223544
(3-bromo-2-nitrophenyl)methyl acetate
CID 59548685
dimethyl-[(3-methyl-2-nitrophenyl)methoxy]-(2,3,4,5,6-pentafluorophenyl)silane
CID 91720878
2-[(3-methyl-2-nitrophenyl)methoxy]oxane
CID 11622955

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl)methyl carbonochloridate?
The IUPAC name of (3-methyl-2-nitrophenyl)methyl carbonochloridate (CID 87481988) is (3-methyl-2-nitrophenyl)methyl carbonochloridate.
What is the SMILES notation for (3-methyl-2-nitrophenyl)methyl carbonochloridate?
The canonical SMILES for (3-methyl-2-nitrophenyl)methyl carbonochloridate is Cc1cccc(COC(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl)methyl carbonochloridate?
The InChIKey is WKMUPJSCKQJFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/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 carbonochloridate?
(3-methyl-2-nitrophenyl)methyl carbonochloridate has a molecular weight of 229.62 g/mol, XLogP of 2.78, 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 carbonochloridate is sourced from PubChem (CID 87481988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).