tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate

C18H20N2O4 — CID 174738872

IUPACtert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
SMILESCc1ccc(-c2ccccc2NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-12-9-10-13(11-16(12)20(22)23)14-7-5-6-8-15(14)19-17(21)24-18(2,3)4/h5-11H,1-4H3,(H,19,21)
InChIKeyJGBNJQLJMQRGRL-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate

tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate (PubChem CID 174738872) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
PubChem CID174738872
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
SMILESCc1ccc(-c2ccccc2NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-12-9-10-13(11-16(12)20(22)23)14-7-5-6-8-15(14)19-17(21)24-18(2,3)4/h5-11H,1-4H3,(H,19,21)
InChIKeyJGBNJQLJMQRGRL-UHFFFAOYSA-N
XLogP4.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.92
H-Bond Donors ≤ 51
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

tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[2-(6-oxo-1H-pyridin-3-yl)phenyl]carbamate
CID 122200238
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
CID 107236963
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
CID 11394714
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate (CID 174738872) is tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate is Cc1ccc(-c2ccccc2NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate?
The InChIKey is JGBNJQLJMQRGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-9-10-13(11-16(12)20(22)23)14-7-5-6-8-15(14)19-17(21)24-18(2,3)4/h5-11H,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate?
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate has a molecular weight of 328.37 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate is sourced from PubChem (CID 174738872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).