(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid

C9H9FN2O4 — CID 122652855

IUPAC(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
SMILESCN(Cc1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C9H9FN2O4/c1-11(9(13)14)5-6-4-7(12(15)16)2-3-8(6)10/h2-4H,5H2,1H3,(H,13,14)
InChIKeySSYKXXWCBZTRRB-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.84
Rot. Bonds3

About (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid

(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid (PubChem CID 122652855) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
PubChem CID122652855
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
SMILESCN(Cc1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C9H9FN2O4/c1-11(9(13)14)5-6-4-7(12(15)16)2-3-8(6)10/h2-4H,5H2,1H3,(H,13,14)
InChIKeySSYKXXWCBZTRRB-UHFFFAOYSA-N
XLogP1.84
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
CID 90126367
CID 90126367
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408
2-(2-fluoro-5-nitrophenyl)acetaldehyde
CID 87087844
2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
CID 61012923
phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
CID 136825589
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid?
The IUPAC name of (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid (CID 122652855) is (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid?
The canonical SMILES for (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid is CN(Cc1cc([N+](=O)[O-])ccc1F)C(=O)O.
What is the InChIKey of (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid?
The InChIKey is SSYKXXWCBZTRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c1-11(9(13)14)5-6-4-7(12(15)16)2-3-8(6)10/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid?
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid has a molecular weight of 228.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid is sourced from PubChem (CID 122652855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).