tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate

C16H20N4O4 — CID 70251008

IUPACtert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate
SMILESCc1c(Cn2ccnc2[N+](=O)[O-])cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N4O4/c1-11-12(10-19-9-8-17-14(19)20(22)23)6-5-7-13(11)18-15(21)24-16(2,3)4/h5-9H,10H2,1-4H3,(H,18,21)
InChIKeyCZGTWADCBLLMKM-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate

tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate (PubChem CID 70251008) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate
PubChem CID70251008
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nametert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate
SMILESCc1c(Cn2ccnc2[N+](=O)[O-])cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N4O4/c1-11-12(10-19-9-8-17-14(19)20(22)23)6-5-7-13(11)18-15(21)24-16(2,3)4/h5-9H,10H2,1-4H3,(H,18,21)
InChIKeyCZGTWADCBLLMKM-UHFFFAOYSA-N
XLogP3.50
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

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tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate (CID 70251008) is tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate is Cc1c(Cn2ccnc2[N+](=O)[O-])cccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate?
The InChIKey is CZGTWADCBLLMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11-12(10-19-9-8-17-14(19)20(22)23)6-5-7-13(11)18-15(21)24-16(2,3)4/h5-9H,10H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate?
tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate has a molecular weight of 332.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 70251008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).