methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate

C17H13FN4O5 — CID 176901672

IUPACmethyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
SMILESCOC(=O)N(c1ccc(F)cc1C1CC1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H13FN4O5/c1-26-17(23)21(12-5-4-10(18)8-11(12)9-2-3-9)13-6-7-14(22(24)25)16-15(13)19-27-20-16/h4-9H,2-3H2,1H3
InChIKeyAGORRBHTBDLUEK-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.05
Rot. Bonds4

About methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate

methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate (PubChem CID 176901672) has the molecular formula C17H13FN4O5 and a molecular weight of 372.31 g/mol. Its IUPAC name is methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
PubChem CID176901672
Molecular FormulaC17H13FN4O5
Molecular Weight372.31 g/mol
Exact Mass372.09
IUPAC Namemethyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
SMILESCOC(=O)N(c1ccc(F)cc1C1CC1)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H13FN4O5/c1-26-17(23)21(12-5-4-10(18)8-11(12)9-2-3-9)13-6-7-14(22(24)25)16-15(13)19-27-20-16/h4-9H,2-3H2,1H3
InChIKeyAGORRBHTBDLUEK-UHFFFAOYSA-N
XLogP4.05
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-cyclopropyl-4-fluorophenyl)-1-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)butyl]-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrazole-4-carboxamide
CID 169103559
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3714760
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
CID 131953081
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The IUPAC name of methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate (CID 176901672) is methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate.
What is the SMILES notation for methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The canonical SMILES for methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate is COC(=O)N(c1ccc(F)cc1C1CC1)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
The InChIKey is AGORRBHTBDLUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O5/c1-26-17(23)21(12-5-4-10(18)8-11(12)9-2-3-9)13-6-7-14(22(24)25)16-15(13)19-27-20-16/h4-9H,2-3H2,1H3.
What are the key properties of methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate?
methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate has a molecular weight of 372.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-cyclopropyl-4-fluorophenyl)-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate is sourced from PubChem (CID 176901672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).