tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate

C16H18N4O4 — CID 157043927

IUPACtert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Nc2ccc([N+](=O)[O-])cc2)ccn1
InChIInChI=1S/C16H18N4O4/c1-16(2,3)24-15(21)19-14-10-12(8-9-17-14)18-11-4-6-13(7-5-11)20(22)23/h4-10H,1-3H3,(H2,17,18,19,21)
InChIKeyYCHSUQXUGDYICP-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate

tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate (PubChem CID 157043927) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
PubChem CID157043927
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Nametert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Nc2ccc([N+](=O)[O-])cc2)ccn1
InChIInChI=1S/C16H18N4O4/c1-16(2,3)24-15(21)19-14-10-12(8-9-17-14)18-11-4-6-13(7-5-11)20(22)23/h4-10H,1-3H3,(H2,17,18,19,21)
InChIKeyYCHSUQXUGDYICP-UHFFFAOYSA-N
XLogP4.08
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
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

tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
CID 131735225
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
N-[4-[(4-nitro-2-pyridinyl)amino]phenyl]acetamide
CID 94281750
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
tert-butyl N-[4-[(1-methylpyrazole-3-carbonyl)amino]-2-pyridinyl]carbamate
CID 154765834
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
N-[4-[2-(4-nitrophenyl)ethenyl]-2-pyridinyl]acetamide
CID 139794873
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate (CID 157043927) is tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Nc2ccc([N+](=O)[O-])cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate?
The InChIKey is YCHSUQXUGDYICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-16(2,3)24-15(21)19-14-10-12(8-9-17-14)18-11-4-6-13(7-5-11)20(22)23/h4-10H,1-3H3,(H2,17,18,19,21).
What are the key properties of tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate?
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate has a molecular weight of 330.34 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate is sourced from PubChem (CID 157043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).