tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate

C18H21N3O4 — CID 45158452

IUPACtert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate
SMILESCc1ccccc1N(NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-13-7-5-6-8-16(13)20(19-17(22)25-18(2,3)4)14-9-11-15(12-10-14)21(23)24/h5-12H,1-4H3,(H,19,22)
InChIKeyYBDVRZQAKDMHNU-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate

tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate (PubChem CID 45158452) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate
PubChem CID45158452
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nametert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate
SMILESCc1ccccc1N(NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-13-7-5-6-8-16(13)20(19-17(22)25-18(2,3)4)14-9-11-15(12-10-14)21(23)24/h5-12H,1-4H3,(H,19,22)
InChIKeyYBDVRZQAKDMHNU-UHFFFAOYSA-N
XLogP4.48
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate?
The IUPAC name of tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate (CID 45158452) is tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate.
What is the SMILES notation for tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate?
The canonical SMILES for tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate is Cc1ccccc1N(NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate?
The InChIKey is YBDVRZQAKDMHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-7-5-6-8-16(13)20(19-17(22)25-18(2,3)4)14-9-11-15(12-10-14)21(23)24/h5-12H,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate?
tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate has a molecular weight of 343.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate is sourced from PubChem (CID 45158452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).