1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene

C13H13FN2O4 — CID 117449699

IUPAC1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C1(N=C=O)CCCC1
InChIInChI=1S/C13H13FN2O4/c1-20-12-10(6-9(16(18)19)7-11(12)14)13(15-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyQLAFOESDJXUIKX-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.85
Rot. Bonds4

About 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene

1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene (PubChem CID 117449699) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene
PubChem CID117449699
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C1(N=C=O)CCCC1
InChIInChI=1S/C13H13FN2O4/c1-20-12-10(6-9(16(18)19)7-11(12)14)13(15-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyQLAFOESDJXUIKX-UHFFFAOYSA-N
XLogP2.85
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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

1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene
CID 117419254
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine
CID 117424308
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentane-1-carboxylic acid
CID 117455172
[1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentyl]methanamine
CID 117424334
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene?
The IUPAC name of 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene (CID 117449699) is 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene?
The canonical SMILES for 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene is COc1c(F)cc([N+](=O)[O-])cc1C1(N=C=O)CCCC1.
What is the InChIKey of 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene?
The InChIKey is QLAFOESDJXUIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-20-12-10(6-9(16(18)19)7-11(12)14)13(15-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3.
What are the key properties of 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene?
1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene has a molecular weight of 280.25 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene is sourced from PubChem (CID 117449699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).