2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate

C12H9BrClFN4O4 — CID 175364771

IUPAC2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1c([N+](=O)[O-])cnc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C12H9BrClFN4O4/c13-8-6(14)3-5-10(17-1-2-23-12(16)20)7(19(21)22)4-18-11(5)9(8)15/h3-4H,1-2H2,(H2,16,20)(H,17,18)
InChIKeyAXNTYPOEZICSPD-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.21
Rot. Bonds5

About 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate

2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate (PubChem CID 175364771) has the molecular formula C12H9BrClFN4O4 and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate
PubChem CID175364771
Molecular FormulaC12H9BrClFN4O4
Molecular Weight407.58 g/mol
Exact Mass405.95
IUPAC Name2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1c([N+](=O)[O-])cnc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C12H9BrClFN4O4/c13-8-6(14)3-5-10(17-1-2-23-12(16)20)7(19(21)22)4-18-11(5)9(8)15/h3-4H,1-2H2,(H2,16,20)(H,17,18)
InChIKeyAXNTYPOEZICSPD-UHFFFAOYSA-N
XLogP3.21
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate
CID 112740994
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 138680292
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
CID 83203927
2-[(3-bromo-5-methyl-2-pyridinyl)amino]ethyl carbamate
CID 105367093
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate (CID 175364771) is 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate is NC(=O)OCCNc1c([N+](=O)[O-])cnc2c(F)c(Br)c(Cl)cc12.
What is the InChIKey of 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate?
The InChIKey is AXNTYPOEZICSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN4O4/c13-8-6(14)3-5-10(17-1-2-23-12(16)20)7(19(21)22)4-18-11(5)9(8)15/h3-4H,1-2H2,(H2,16,20)(H,17,18).
What are the key properties of 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate?
2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate has a molecular weight of 407.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate is sourced from PubChem (CID 175364771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).