1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid

C12H17FN2O5 — CID 162152668

IUPAC1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
SMILESCOc1cc(F)c([N+](=O)[O-])cc1C(C)(C)C.NC(=O)O
InChIInChI=1S/C11H14FNO3.CH3NO2/c1-11(2,3)7-5-9(13(14)15)8(12)6-10(7)16-4;2-1(3)4/h5-6H,1-4H3;2H2,(H,3,4)
InChIKeyZLKNVAJEVDPOBC-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.66
Rot. Bonds2

About 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid

1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid (PubChem CID 162152668) has the molecular formula C12H17FN2O5 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
PubChem CID162152668
Molecular FormulaC12H17FN2O5
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
SMILESCOc1cc(F)c([N+](=O)[O-])cc1C(C)(C)C.NC(=O)O
InChIInChI=1S/C11H14FNO3.CH3NO2/c1-11(2,3)7-5-9(13(14)15)8(12)6-10(7)16-4;2-1(3)4/h5-6H,1-4H3;2H2,(H,3,4)
InChIKeyZLKNVAJEVDPOBC-UHFFFAOYSA-N
XLogP2.66
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488
(Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione
CID 176925712
2-(2,5-difluoro-4-nitrophenyl)-2-methylpropanoic acid
CID 142721368
sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
1-tert-butyl-5-fluoro-2,4-dimethoxybenzene
CID 148903890
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 159565656
1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
CID 177095864
1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
CID 140989597

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid?
The IUPAC name of 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid (CID 162152668) is 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid.
What is the SMILES notation for 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid?
The canonical SMILES for 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid is COc1cc(F)c([N+](=O)[O-])cc1C(C)(C)C.NC(=O)O.
What is the InChIKey of 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid?
The InChIKey is ZLKNVAJEVDPOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3.CH3NO2/c1-11(2,3)7-5-9(13(14)15)8(12)6-10(7)16-4;2-1(3)4/h5-6H,1-4H3;2H2,(H,3,4).
What are the key properties of 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid?
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid has a molecular weight of 288.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid is sourced from PubChem (CID 162152668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).