(3-fluoro-4-formyl-2-nitrophenyl)carbamic acid

C8H5FN2O5 — CID 155315355

IUPAC(3-fluoro-4-formyl-2-nitrophenyl)carbamic acid
SMILESO=Cc1ccc(NC(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H5FN2O5/c9-6-4(3-12)1-2-5(10-8(13)14)7(6)11(15)16/h1-3,10H,(H,13,14)
InChIKeyAEPIDOXCQWDFGX-UHFFFAOYSA-N
MW228.13 g/mol
LogP1.64
Rot. Bonds3

About (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid

(3-fluoro-4-formyl-2-nitrophenyl)carbamic acid (PubChem CID 155315355) has the molecular formula C8H5FN2O5 and a molecular weight of 228.13 g/mol. Its IUPAC name is (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid.

Molecular Properties

Compound Name(3-fluoro-4-formyl-2-nitrophenyl)carbamic acid
PubChem CID155315355
Molecular FormulaC8H5FN2O5
Molecular Weight228.13 g/mol
Exact Mass228.02
IUPAC Name(3-fluoro-4-formyl-2-nitrophenyl)carbamic acid
SMILESO=Cc1ccc(NC(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H5FN2O5/c9-6-4(3-12)1-2-5(10-8(13)14)7(6)11(15)16/h1-3,10H,(H,13,14)
InChIKeyAEPIDOXCQWDFGX-UHFFFAOYSA-N
XLogP1.64
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-methyl-3-nitrobenzaldehyde
CID 130767898
(4-fluoro-2-methyl-3-nitrophenyl)carbamic acid
CID 174969971
4-fluoro-3-methyl-2-nitrobenzaldehyde
CID 118821863
(3-fluoro-4-formylphenyl)carbamic acid
CID 91366122
N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide
CID 101073294
(3,4-dicyclohexyl-2-nitrophenyl)carbamic acid
CID 175521555
(2,4-dinitrophenyl)carbamic acid
CID 154114547
2,3-difluoro-4-(methylamino)benzaldehyde
CID 141426329
N-[4-fluoro-2-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 10445595
(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid
CID 171015121
[5-chloro-4-(4-fluorophenyl)-2-nitrophenyl]carbamic acid
CID 22448711
[4-(2,4-difluorophenyl)-2-nitrophenyl]carbamic acid
CID 22224911

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid?
The IUPAC name of (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid (CID 155315355) is (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid.
What is the SMILES notation for (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid?
The canonical SMILES for (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid is O=Cc1ccc(NC(=O)O)c([N+](=O)[O-])c1F.
What is the InChIKey of (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid?
The InChIKey is AEPIDOXCQWDFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O5/c9-6-4(3-12)1-2-5(10-8(13)14)7(6)11(15)16/h1-3,10H,(H,13,14).
What are the key properties of (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid?
(3-fluoro-4-formyl-2-nitrophenyl)carbamic acid has a molecular weight of 228.13 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-formyl-2-nitrophenyl)carbamic acid is sourced from PubChem (CID 155315355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).