[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate

C18H18N2O6 — CID 25146806

IUPAC[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
SMILESCC(C)(C)OC(=O)N(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-18(2,3)25-17(22)19(14-7-5-4-6-8-14)26-16(21)13-9-11-15(12-10-13)20(23)24/h4-12H,1-3H3
InChIKeyDMPWASVYRNCSMF-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.11
Rot. Bonds3

About [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate

[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate (PubChem CID 25146806) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate.

Molecular Properties

Compound Name[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
PubChem CID25146806
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
SMILESCC(C)(C)OC(=O)N(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-18(2,3)25-17(22)19(14-7-5-4-6-8-14)26-16(21)13-9-11-15(12-10-13)20(23)24/h4-12H,1-3H3
InChIKeyDMPWASVYRNCSMF-UHFFFAOYSA-N
XLogP4.11
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167
tert-butyl (2Z)-2-[hydroxy-(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 54719392
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
CID 121003968
[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
CID 145084820
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
[ethyl(propyl)amino] 4-nitrobenzoate
CID 170345186
N-methyl-4-nitro-N-phenylaniline
CID 11287619
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769

Frequently Asked Questions

What is the IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate?
The IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate (CID 25146806) is [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate.
What is the SMILES notation for [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate?
The canonical SMILES for [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate is CC(C)(C)OC(=O)N(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate?
The InChIKey is DMPWASVYRNCSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-18(2,3)25-17(22)19(14-7-5-4-6-8-14)26-16(21)13-9-11-15(12-10-13)20(23)24/h4-12H,1-3H3.
What are the key properties of [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate?
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate is sourced from PubChem (CID 25146806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).