(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate

C18H19NO4 — CID 7795079

IUPAC(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccc(C(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19NO4/c1-12(2)15-9-7-14(8-10-15)11-23-18(20)16-5-4-6-17(13(16)3)19(21)22/h4-10,12H,11H2,1-3H3
InChIKeyCMUMMWMKDZVVPY-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.38
Rot. Bonds5

About (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate

(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate (PubChem CID 7795079) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
PubChem CID7795079
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccc(C(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19NO4/c1-12(2)15-9-7-14(8-10-15)11-23-18(20)16-5-4-6-17(13(16)3)19(21)22/h4-10,12H,11H2,1-3H3
InChIKeyCMUMMWMKDZVVPY-UHFFFAOYSA-N
XLogP4.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
CID 32970671
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate (CID 7795079) is (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCc2ccc(C(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate?
The InChIKey is CMUMMWMKDZVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(2)15-9-7-14(8-10-15)11-23-18(20)16-5-4-6-17(13(16)3)19(21)22/h4-10,12H,11H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate?
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate has a molecular weight of 313.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7795079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).